Abstract Book-RACSE 2021

Recent Advances in Catalysis Science & Engineering (RACSE) October 26-28, 2021 I Virtual Event Abstract Book www.racse.in I [email protected]

Welcome to RACSE-2021 Dear Colleagues, Friends & Researchers, It is with great pleasure that we welcome you to the 27th International Conference Of International Academy Of Physical Sciences (CONIAPS XXVII) on \"Recent Advances in Catalysis Science & Engineering (RACSE)“ organized by the Department of Chemistry, National Institute of Technology (NIT) Jamshedpur, Jharkhand, India in association with International Academy of Physical Sciences (IAPS), Prayagraj, India. First, we would like to thank all of you for your participation at the conference. RACSE-2021 is aimed to bring pioneering and upcoming researchers to a common platform to discuss the challenges in the field of Catalysis. We have received an overwhelming response and received over 440 registrations from all parts of the country, USA, UK, Germany, Taiwan etc. Young researchers are encouraged to give oral presentations and e-poster presentations during the conference dates and the best three oral and e-poster presentations will be awarded. In the RACSE-2021, we are proud to have an outstanding scientific program, reporting the current development in the field of catalysis and capturing vision for future research scope in various catalysis applications in the form of 2 keynote lectures, 8 invited lectures, 28 oral presentations and 55 e-poster presentations. In addition, we hope RACSE-2021 provides an ideal environment to develop new collaborations and opportunities to meet the experts working on various areas of catalysis. We do hope that you enjoy your attendance at the RACSE-2021! Dr. Naveen Kumar Veldurthi Dr. Sudhanshu Shekhar Pati (Organizing Secretaries) www.racse.in I [email protected]

Message It gives me immense pleasure to know that the organizing committee of the 27th International Conference of International Academy of Physical Sciences on Recent Advances in Catalysis Science and Engineering, is working with full dedication to make the conference a great success. The entire Academy is with you in this endeavor. You might be aware that 2019 was the Silver Jubilee year of the Academy. To mark this event, 29 National Conferences/Seminars /Workshops and 3 International Conferences on Interdisciplinary themes were organized in most of the states of our country with grand success. Due to Covid-19 pandemic, it could not be possible to organize CONIAPS XXVI in offline mode. Therefore, it was organized online at 11 centers of different reputed institutions across the country during December 18 - 20, 2020 simultaneously. This year also, we are organizing CONIAPS-XXVII in online mode at 25 reputed Universities/ Institutes across the country, during October 26-28, 2021 simultaneously. National Institute of Technology Jamshedpur, Jharkhand being a prominent institution of our country has been selected for the purpose. I am sure that a large number of scientists and scholars from India and abroad will be participating actively and interact with each other to enhance their knowledge. I wish the conference a grand success. 18.10.2021 Prayagraj (P. N. Pandey)

Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Contents I. Invited Lectures Sl. Title of the Abstract Name of the Speaker Lecture ID RACSE-KL-01 No. RACSE-IL-01 1. From organometallic catalysis to bio- Prof. Stellios Arseniyadis RACSE-IL-02 hybrid catalysis: Some recent results RACSE-IL-03 from the group RACSE-IL-04 RACSE-IL-05 2. Catalytic challenges in conversion of Prof. K K Pant RACSE-IL-06 RACSE-IL-07 CO2 rich syngas to methanol and RACSE-IL-08 RACSE-KL-02 dimethyl ether 3. The Role of Biological Catalysts in Dr. T. Saravanan Abiological Reactions 4. Photoelectron Spectroscopy at Near Dr. Chinnakonda S Gopinath Ambient Pressures: A Necessary Tool to Explore Catalytic Materials under in-situ/operando conditions 5. Bismuth Nitrate-Catalyzed Synthesis Prof. Bimal Krishna Banik of Molecules of Medicinal Interests 6. Catalysis using Black Nano Gold Prof. Vivek Polshettiwar 7. To Be Updated Very Soon Dr. Max García-Melchor 8. Managing Protons and Electrons in Prof. Abhishek Dey Small Molecule Activation 9. Walking towards sustainable Prof. Debabrata Maiti synthetic methods 10. Sustainable water cleaning through Prof. Joydeep Dutta catalysis using photons and electrons Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference II. Contributory Oral Presentations Sl. Title of the Abstract Name Abstract ID No. 1. Design of nano nickel core shell particles for carbon-dioxide methanation via Mr. Aayush Belwal RACSE-OP-01 conventional routes 2. Selective Hydrogenation of Furfural over Supported Magnetic Spinels Mr.ABHINAV KUMAR RACSE-OP-02 Ferrites: Interplay of Solvent, Metal, and Temperature in Selective Hydrogenation 3. Photocatalytic performance of sulfur doped SrTiO3: Role of surface Dr.Anitha B G RACSE-OP-03 Sulphate ions with anionic S2- and cationic S6+ energy levels 4. Semi-switchable Thermochromic Mixed Halide Hybrid Perovskite Nanorods Dr.ANURAG ROY RACSE-OP-04 for Glazing Integration 5. Photodegradation of bisphenol A by green synthesized ZnO@ ZnHCF Ms. Meebu Balhra RACSE-OP-05 framework under sunlight irradiation 6. Electrodeposition of polyoxometalate reinforced Ni-Mo alloy coatings and Ms.Cindrella Nishmitha RACSE-OP-06 their electrocatalytic behaviour Gonsalves 7. The One-dimensional p-ZnCo2O4/n-ZnO Nano-heterojunction Photoanode Mr.DIPANJAN MAITY RACSE-OP-07 Enabling Photoelectrochemical Water Splitting 8. Synthesis of Silica Catalyst from Wheat Straw Ash Ash Dr. Ghanshyam Barman RACSE-OP-08 9. COMBINED CLAISEN REARRANGEMENT AND RING-CLOSING Ms.GUGULOTHU THARA RACSE-OP-09 METATHESIS AS A ROUTE TO OXEPIN- AND OXOCIN-ANNULATED COUMARINS BY USING GRUBB’S CATALYST 10. Polyaniline-Metal oxide-nano-composite as photo-catalytic and magnetic Dr.Harish Kumar RACSE-OP-10 material 11. Hydrothiophene Ring Formation by Atom Transfer Radical Addition Mr.Injamam Ul Hoque RACSE-OP-11 Cyclization of Alkenes and Thiocyanomalonate under Photocatalysis 12. Effect of Structural changes on the supercapacitive behavior of Iron Mr.Jayant Sudhir Yadav RACSE-OP-12 oxyhydroxide thin films 13. Syngas production via dry reforming of methane in coke resistant Pt-Ni/Al- Mr.K.Palanichamy RACSE-OP-13 SBA-15 catalysts 14. Improved photodegradation and antimicrobial activity of hydrothermally Mr.LINGARAJ BEHERA RACSE-OP-14 synthesized 0.2Ce-TiO2/RGO under visible light 15. Quantum chemical investigating molecular structure of 1- Ms.M RAMUTHAI RACSE-OP-15 aminohomopiperidine in treatment of breast cancer based on molecular docking strategy. 16. Synthesis, Characterization, and Application of OxoMolybdenum(V)- Ms.MANISHA NAYAK RACSE-OP-16 Corrolato Complexes in Epoxidation Reactions 17. Surface modification and mechanical strength of ion beam mixed Dr.MD. SHAHID RACSE-OP-17 HAP/Al2O3 using Ar ions 18. Exploring the Graphene and Borophene Nanopores for Individual Mr.MILAN KUMAR JENA RACSE-OP-18 Identification of DNA Nucleotides: Nanopore vs. Nanogap 19. Controlling the photoswitching of 2-(4′-diethylamino-2′-hydroxyphenyl)-1H- Ms.Mongoli Brahma RACSE-OP-19 imidazo-[4,5-b]pyridine by pH 20. Nanostructured NiTiO3/NiO material: Facile synthesis and its significant Dr.Nabanita Pal RACSE-OP-20 electrocatalytic role in non-enzymatic glucose biosensor 21. Quantum Chemical and Molecular Docking Study of commercially used Ms.Neetika Kumari RACSE-OP-21 Insect Growth Regulators 22. Enzyme catalyzed thioamidation of peptide backbones Dr.Nilkamal Mahanta RACSE-OP-22 23. A DFT study on biomimetic tetracoordinated Iron Complexes Ms.Oval Yadav RACSE-OP-23 24. [email protected] Ms.PRAJNASHREE RACSE-OP-24 PANDA 25. Shining observations of Cu(I) catalyst in defunctionalisation and oxidative Dr.Shubhankar Samanta RACSE-OP-25 amidation reaction 26. Synthesis and characterization of Prussian blue analogous for degradation Ms.sudha choudhary RACSE-OP-26 of pesticides 27. An Economical Approach to the Synthesis of (S)-5-chloro-N-((2-oxo-3-(4-(3- Ms.SWATHI THUMULA RACSE-OP-27 oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide 28. Zeolite catalyzed selective cleavage on C-C bond of 1,3-diketones for the Ms.YENNAMANENI RACSE-OP-28 synthesis of quinazolin-4(3H)-ones under solvent-free conditions. DIVYA ROHINI Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference III. Contributory e-poster Sl. No. Title of the Abstract Name Abstract ID Mr. Abhisek Padhy RACSE-EP-01 1. Open-framework derived cobalt pyrophosphate: An efficient electroactive RACSE-EP-02 material for both electrochemical energy conversion and storage application Dr. Amit Gupta RACSE-EP-03 Mr. ANBU. R RACSE-EP-04 2. Chemistry of Beta-blockers and its role in the Cardiovascular Disorders Mr. Ankit RACSE-EP-05 3. Removal of some endocrine disruptors via adsorption on activated carbon Ms.Ankita Yadav RACSE-EP-06 4. Synthesis of green iron oxide nanoparticle by using plant extract: A review RACSE-EP-07 5. Polyaniline-Metal oxide-nano-composite as photo-catalytic and magnetic Mr.Deepak Kumar RACSE-EP-08 Panda RACSE-EP-09 material Mr.DEEPAK SINGH RACSE-EP-10 6. Effect of hydrogen bond donors in the properties of deep eutectic solvents: A Ms.DEEPIKA RACSE-EP-11 molecular dynamics simulation study RACSE-EP-12 7. Formation of C-C and C-X (X= N, O & S) Bonds by Sustainable Metal-Free Dr.Jaya Gupta RACSE-EP-13 Ms.Jyoti Yadav Catalysis RACSE-EP-14 8. A mini review: Elemental Sulfur as a Powerful Reagent/Catalyst for the Ms.Karuna RACSE-EP-15 Ms.Keshu RACSE-EP-16 Synthesis of Biologically Potential Sulfur Embedded Organic Frameworks RACSE-EP-17 9. Green Chemistry : An Approach Towards Eco-Friendly Environment Ms.Khushbu RACSE-EP-18 10. Green synthesis of sunlight responsive nickel oxide doped RACSE-EP-19 Mr.Mahendra Kumar hexacyanocobaltate nanostructures for efficient photo degradation of Awasthi RACSE-EP-20 pesticides Mr.Malaya Kumar RACSE-EP-21 11. Hydrogels : Formulation and Applications Sahoo RACSE-EP-22 12. Green synthesis, kinetics and photoactivity of novel titanium dioxide coupled Dr.Meenakshi Pilania RACSE-EP-23 bismuth oxide nanocomposite for efficient removal of organic pollutants RACSE-EP-24 13. Microwave assisted synthesis of chitosan and sodium alginate based Ms.Meenu RACSE-EP-25 nanocomposite containing inclusion complexes of β-cyclodextrin and RACSE-EP-26 amlodipine besylate for sustained drug delivery systems Ms.Meera RACSE-EP-27 14. Ruthenium Catalyzed Dehydrogenation of Alcohols and Mechanistic Study RACSE-EP-28 Mr.MOHD KAMRAN RACSE-EP-29 15. Integration of Iron into three dimensional Cobalt Metal-Organic Framework KHAN RACSE-EP-30 for electrochemical Oxygen Evolution Reaction RACSE-EP-31 Dr. Muthukumaran. RACSE-EP-32 16. Transition-Metal-Catalysed Cross Coupling Reaction of N‑Tosylhydrazones B RACSE-EP-33 to Construct Bioactive Heterocycles Mr.Nachiketa Sahu RACSE-EP-34 RACSE-EP-35 17. Photocatalytic degradation of bisphenol A by green synthesized ZnO Ms.P. Evangelin enfolded ZnHCF nanocomposite Teresa Ms.Preety Yadav 18. Synthesis of nanomaterials from various wastes and their new age applications Mr.RAJAT KUMAR TRIPATHY 19. Conventional Synthesis of extruded ZSM-5 along the wet impregnation of Zn Mr.RAKESH RANJAN metal & determination of acidic/basic sites using TPD-Temperature BEHERA Programmed Desorption Ms.S.SASIKALA 20. Electro oxidation of Methanol catalysed by Palladium-Nickel Nanoparticles Mr.SELVARAJU C embedded over synthetic clay/Nafion composite Ms.Sheetal Sharma 21. MOF-derived flower-like CoSe2 nanoplates: A superior bifunctional electrocatalyst for both oxygen and hydrogen evolution reactions Ms.Sonu Bhandari 22. Structural and luminescence studies on Dy3+ doped modifier dependent Ms.Usha Yadav boro-tellurite glasses for white light generation Ms.Vaishnaviben J Darji 23. Enhancing performance of active pharmaceutical ingredients using polymer Ms.Vasudha Vaid hybrid matrices Mr.Gaurav Tehlan Mr.ANKIT ASAWA 24. Co MOF for Oxygen Evolution Reaction (OER) and Oxygen Reduction Mr.Aniket Reaction (ORR) 25. Hydrosilylation of Esters Catalyzed by Bisphosphine Manganese(I) Complex: Selective Transformation of Esters to Alcohols 26. Supercapacitive performance of bismuth sulfide nanoparticles synthesized by microwave irradiation method : A role of temperature 27. Tuning the optical and antibacterial properties of ZnO nanoparticles through Sr doping for biomedical applications 28. CQDs mediated heterojunction for enhanced photocatalytic degradation under visible light: A tandem double Z-scheme mechanism 29. Preparation of Co@ZrO2 nanostructured catalysts for the oxidation of Cyclohexane to Adipic acid using air as oxidant 30. Green biosynthesis of heavy metal nanoparticles. 31. Structural & Optical Study of Undoped & Ni-doped Bi2S3 nanomaterial using microemulsion method 32. A mini review: Smart materials for drug delivery. 33. Recent trends and technologies in corrosion management of marine vessels 34. Design of MIL based catalysts for CO2 methanation via conventional routes 35. Heat Treatment of Catalyst Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference 36. EFFECT OF CRYSTAL SIZE ON THE PHOTOCATALYTIC PROCESS OF Dr.B Arun Kumar RACSE-EP-36 GREEN SYNTHESIZED CuO NANOPARTICLES 37. Ruthenium(III) catalyzed oxidation of Polyethylene Glycols by DCICA Prof.Ratnakaram RACSE-EP-37 Venkata Nadh 38. DAP-Derived Gel Formlations for Topical and Transdermal Drug Delivery Ms.Eqvinshi Yadav RACSE-EP-38 Applications 39. NiO@PANI nanocomposites as Photocatalytic and Anticorrosive agent: Dr.Harish Kumar RACSE-EP-39 Experimental and theoretical approach 40. A Biogenic Fabrication of Ag2CrO4/TiO2/Au/r-GO Hybrid Biofilm for Visible Mr.Harjinder Singh RACSE-EP-40 Light Guided Photocatalytic Performance 41. Green synthesis of sunlight responsive nickel oxide doped Ms.Jyoti Yadav RACSE-EP-41 hexacyanocobaltate nanostructures for efficient photo degradation of pesticides 42. Biocatalysis in Organic Synthesis Prof.KRISHNAJI RACSE-EP-42 TADIPARTHI 43. Gold Catalyzed Ethynylbenziodoxol(on)es (EBX) Aided Cross-Coupling Mr.MANANKAR RACSE-EP-43 Reactions KOLEY 44. Electronic structure and geometrical facets towards reactivity of transition Mr.Manjeet Kumar RACSE-EP-44 metal based five-coordinated porphyrin N-Heterocyclic carbene complexes: a DFT study 45. C-H bond activation by metal superoxo species: A DFT exploration Ms.Monika RACSE-EP-45 46. Electrochemical synthesis of oxides of Fe-Co for electrochemical sensing Mr.MURUGAN RACSE-EP-46 applications 47. Electrocatalysis, Organometallics & Biocatalysis Mr.K. Karthik Kumar RACSE-EP-47 48. STUDY OF MgO NANOPARTICLES SYNTHESIZED BY REVERSE MICELLES Ms.Prachi H. Desai RACSE-EP-48 METHOD 49. Transition Metal Complexes of Abnormal N-heterocyclic Carbenes and their Ms.Shruti Garge RACSE-EP-49 Applications: An Overview 50. Comparative computational docking study of Mitoxantrone and 2-[1-oxo-3- Ms.ANJALI SHARMA RACSE-EP-50 phenyl-2-(benzosulfonamide)-propylamido]-anthracene-9,10-dione (B1) with parallel G-Quaderuplex DNA (d-(TTGGGGT)4) fragment of telomeric junction 51. Metal Nanoparticles Decorated Substrates as Highly Efficient Catalysts for Dr.Chandra Shekhar RACSE-EP-51 Wastewater Treatment Pati Tripathi 52. SYNTHESIS AND CHARACTERIZATION OF Ho DOPED ZnO Mr.K.Vignesh RACSE-EP-52 NANOPARTICLES FOR BIOMEDICAL APPLICATIONS 53. Degradation of HBCDs by using green synthezied nanomaterials Mr.Vikas Mahendra RACSE-EP-53 Sharma 54. A Study on Molecular Interaction of Toluene and Ethylene Glycol Dr. Lakshman RACSE-EP-54 Kumar. Y 55. Iodine-catalyzed thiolative annulation of 2-alkynyl biaryls with disulfides in Ms.Nilanjana RACSE-EP-55 water: A sustainable approach to 9-sulfenylphenanthrenes and polycyclic Mukherjee heteroaromatics Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-KL-01 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference From organometallic catalysis to bio-hybrid catalysis: Some recent results from the group Prof. Stellios Arseniyadis Queen Mary University of London School of Biological and Chemical Sciences Mile End Road, E1 4NS, London, UK [email protected] Tweet @arseniyadis For the past several years, the group has been interested in developing new synthetic tools to attain high structural and functional complexity with a special emphasis given to asymmetric transformations and natural product synthesis. These methods span within the areas of organocatalysis,1 transition metal catalysis2 and, more recently, bio-hybrid catalysis.3 I will present some of our most recent results. Keywords: Asymmetric catalysis, Pd-AAA, natural product synthesis, bio-hybrid catalysis, DNA, photocatalysis References: 1. T. J. Hoffman et al. Org. Lett. 2009, 11, 2756. 2. For recent examples, see: (a) Elias Selmi-Higashi et al. Org. Lett. 2021 23, 11, 4239 (b) N. Duchemin et al. Org. Lett. 2020, 22, 5995. (c) N. Duchemin et al. Org. Lett. 2019, 21, 8205. (d) T. Katsina Org. Lett. 2019, 21, 9348. (e) S. Aubert et al. Org. Lett. 2019, 21, 2231. (f) T. Song et al. Org. Lett. 2019, 21, 603. (g) M. Nascimento de Oliveira et al. Chem. Eur. J. 2018, 24, 4810. (h) T. Song et al. Chem. Eur. J. 2018, 24, 8076. (i) M. Nascimento de Oliveira et al. Org. Lett. 2017, 19, 14. (j) J. Fournier et al. Angew. Chem. Int. Ed. 2013, 52, 1257. (k) J. Fournier et al. Angew. Chem. Int. Ed. 2012, 51, 7562. 3. For recent examples, see: (a) J. Mansot et al. Chem. Eur. J. 2020, 26, 3519. (b) J. Mansot et al. Chem. Sci. 2019, 10, 2875. (c) N. Duchemin et al. Angew. Chem. Int. Ed. 2018, 57, 11786. (d) K. Amirbekyan et al. ACS Catal. 2016, 6, 3096. (e) N. Duchemin et al. Chem. Commun. 2016, 52, 8604. (f) E. Benedetti et al. Chem. Commun. 2015, 51, 6076 (g) J. Wang Angew. Chem. Int. Ed. 2013, 52, 11546. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-01 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Catalytic challenges in conversion of CO2 rich syngas to methanol and dimethyl ether Prof. K K Pant Professor, Department of Chemical Engineering, IIT Delhi E. MAIL: [email protected] Thermocatalytic conversion of CO/CO2 to green fuels viz. methanol and dimethyl ether (DME) has been considered as one of the topmost research priorities all over the world to mitigate the levels of these hazardous oxides in the atmosphere. Moreover, methanol/DME may not only help in minimizing the environmental impacts but also reducing the dependency on nonrenewable resources and meeting the energies supply demand simultaneously. The Indian coal reserves have a significant potential for producing methanol and DME via gasification process in which the coal is gasified to CO2 rich syngas which can further be converted to methanol/DME. The catalytically active material for this reaction includes metals, metal oxides and intermetallic compounds. Since CO2 emissions from direct coal combustion pose a significant problem in coal utilization, coal gasification has attracted extensive attention. The present study provides a comprehensive view of the significant advances of binary and ternary catalysts for methanol/DME synthesis through CO2 rich syngas hydrogenation. Efforts are being made to develop different Cu catalysts with novel synthesis approaches using Mg, Mn, (for CO2 rich syngas) and Ce, Zr (for pure CO2) as co-promoters. These catalysts were characterized in terms of structural, morphological, textural and chemical features by sophisticated multi-technique approach. The activity results demonstrated promising behavior of the catalysts for the CO/CO2 conversion as well as valorization of the CO2 to methanol and DME. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-02 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference The Role of Biological Catalysts in Abiological Reactions Dr. T. Saravanan Assistant Professor, School of Chemistry, University of Hyderabad, Hyderabad – 500 046, INDIA [email protected] The enzymes (Biological catalysts) have evolved to accelerate the rate of biologically relevant chemical reactions by several factors, some exceeding the trillions compared to the uncatalyzed reactions. Thus, these biocatalysts enable the fundamental processes of life on Earth. Despite their high catalytic activity and specificity, their scope is limited to their natural substrates. In this context, several methods have been developed in recent years to utilize the enzymes to catalyze synthetically relevant non-natural (abiological) reactions. Prominently, the application of enzyme technology has reached new heights in the last decade due to the advancement of directed evolution and protein engineering techniques in enhancing enzyme stability and activity. Considering the advantages, enzymes are applied to catalyze various industrial-scale chemical reactions sustainably and proven to be an alternative to classical chemocatalysts. In this lecture, the recent applications of enzymes in abiological reactions will be presented. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-03 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Photoelectron Spectroscopy at Near Ambient Pressures: A Necessary Tool to Explore Catalytic Materials under in-situ/operando conditions Dr. Chinnakonda S Gopinath National Chemical Laboratory, Dr. Homi Bhabha Road, Pune -411 008, India E-mail: [email protected]; Website: www.academic.ncl.res.in/cs.gopinath Conventional photoelectron spectrometer (PES) works at ultra-high vacuum (10-9 Torr or lower) to minimize the inelastic scattering. Recent advances in electronics and mechanical design allowed PES to operate up to 10 mbar and more work is in progress to operate at still higher pressures. Near-ambient pressure photoelectron spectroscopy (NAPPES) is becoming increasingly popular to explore the materials and catalysis aspects at near ambient pressure (around 1 mbar) and high temperature conditions. NAPPES works fine with x- ray photons, or rather high kinetic energy (KE) electrons, mainly due to relatively lower inelastic scattering and hence good S/N is maintained. However, when the KE of photoelectrons are <100 eV, there are serious problems in observing the spectra with decent S/N ratio under NAPPES conditions. In the laboratory-based NAPPES system available at NCL, Pune,1 (Fig. 1) we are able to observe the ultraviolet PES (UVPES) with He-I and He-II excitation sources under near ambient conditions; in fact this is a unique feature to our system, which is not available anywhere in the world. As a test case we explored the oxidation of copper surfaces (Cu to CuO through Cu2O) under molecular O2 at different partial pressures and temperatures to explore the change in electronic structure.2,3 Surface modification of Ag and Pd-metal surfaces, by oxygen diffusion into the subsurfaces, and its influence in heterogeneous catalysis was explored.4,5 The most important point is the observation of UVPES under high pressure conditions, which demonstrate the direct evolution of electronic structure. Reasons for the observation of UVPES at NAPPES conditions will be presented with salient features of APPES in detail. Figure 1: Photograph of the custom-built NAPPES system available at NCL, Pune. References: 1. K. Roy, C. P. Vinod, C. S. Gopinath, J. Phys. Chem. C 117, 4717 (2013). 2. K. Roy C. S. Gopinath, Anal. Chem. 86, 3683 (2014). 3. K. Roy, R. Jain, C. S. Gopinath, ACS Catal. 4, 1801 (2014); K. Roy and C. S. Gopinath, ChemCatChem 6, 531 (2014). 4. C. S. Gopinath, K. Roy and S. Nagarajan, ChemCatChem 7, 588 (2015). 5. M.K. Ghosalya, K.P. Reddy, R. Jain, K. Roy and C. S. Gopinath, J. Chem. Sci. 130, 30 (2018). Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-04 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Bismuth Nitrate-Catalyzed Synthesis of Molecules of Medicinal Interests Prof. Bimal Krishna Banik Professor and Senior Researcher, Department of Mathematics and Natural Sciences College of Sciences and Human Studies, Deanship of Research Development, Prince Mohammad Bin Fahd University, Kingdom of Saudi Arabia E-mail: [email protected]; [email protected] Bismuth nitrate-mediated reactions are developed for the synthesis of diverse molecules of medicinal significance. Reactions conducted with bismuth nitrate are environmentally benign, economical, rapid, and high yielding. It is believed that bismuth nitrate released nitric acid in the media during the reaction. The interesting part of these methods are that calculated amounts of nitric acid (catalytic or stoichiometric, in organic solvent or in water) is not able to complete many of the reactions, unable to produce identical molecules obtained through bismuth nitrate- mediated reactions and even failed to produce any desired compounds. In contrast, bismuth nitrate-catalyzed reactions are performed using water, minimum organic solvent and in the absence of any solvent, particularly if one of the reactants is a liquid. A coordination of bismuth to the electronegative atom is also observed in NMR study. Bismuth has much less control (less attractive forces) over anions (for example, halides, nitrate, sulphate and triflates) compared to alkali metals. Therefore, it forms weak bond with electronegative atoms more readily and facilitates the reactions significantly. The products obtained via bismuth nitrate-mediated reactions are medicinally active or starting materials for the synthesis of biologically active molecules including sex hormones, anticancer agents, antibacterial agents, and agents for chagas diseases. Many compounds that are obtained from this study can also be manipulated to advanced products that are medicinally active. This research has been financially supported by USA National Institutes of Health, USA National Cancer Institute, Kleberg Foundation of Texas, and University of Texas M. D. Anderson Cancer Center to Professor B. K. Banik, Principal Investigator. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-05 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Catalysis using Black Nano Gold Prof. Vivek Polshettiwar Department of Chemical Sciences, Tata Institute of Fundamental Research (TIFR), Mumbai, Email: [email protected] Capture and then conversion of CO2 to useful materials and fuels using solar energy are the best ways to tackle these challenges. Recently we have reported a range of nanomaterials/ nanocatalysts such as DFNS1, Black Gold2, Defective Nanosilica3, Solid Acids4 , Lithium Silicate Nanosheets,5 and Magnesium,6 to capture CO2 and then convert to fuels and chemicals using solar energy. In this talk, I will discuss the tuning of the catalytic behavior of black gold by plasmonic hotspots and hot electrons.2 References: 1. Maity, Polshettiwar et al. Nature Protocol, 2019, 14,2177. 2. Dhiman, Polshettiwar et al. Chemical Science 2019, 10, 6694. 3. Mishra, Polshettiwar et al. Proc. Natl. Acad. Sci. U.S.A 2020, 117, 6383. 4. Maity, Polshettiwar et al. Nature Comm. 2020, 11, 3828. 5. Belgamwar, Polshettiwar et al. Chemical Science 2021, 12, 4825. 6. Rawool, Polshettiwar et al. Chemical Science 2021, 12, 5774. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-06 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Dr. Max García-Melchor Trinity College Dublin The University of Dublin, Ireland To Be updated Very Soon Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-07 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Managing Protons and Electrons in Small Molecule Activation Prof. Abhishek Dey School of Chemical Science, Indian Association for the Cultivation of Science, Kolkata, West Bengal, India 700032 Small molecule activation often requires both protons and electrons. This includes chemical transformations key to sustainable energy and environment e.g. reduction of H+, O2, CO2 and N2. Similarly, mono- oxygenation of organic molecules using molecular oxygen, a process often described as the Holy grail of chemistry, requires protons and electrons. Erstwhile mechanistic investigations on metallo-enzyme active sites which catalyses these reactions have revealed that the proton and electron delivery often occur in distinct chemical steps and in many cases, coupled, in the same steps. This talk to focus on control of proton and electron delivery in synthetic inorganic molecular catalysts to achieve efficient catalysis using a combination of synthesis, self-assembly, in-situ spectroscopy and electrocatalysis. This includes catalysts for hydrogen generation, oxygen reduction, organic substrate oxidation using O2 and CO2 reduction; all under aqueous environment and ambient conditions. References: 1. M. Mukherjee, A. Dey Central Science 2019, 5, 671 2. A. Ghatak, S. Bhunia, A. Dey Chemical Science, 2019, DOI: 10.1039/C9SC02711D 3. S. Bhunia, A. Rana, P. Roy, D. J. Martin, M. L. Pegis, B. Roy, A. Dey J. Am. Chem. Soc. 2018, 9444-9457. 4. Md. E. Ahmed, S. Dey, M. Y. Daresbourgh, A. Dey J. Am. Chem. Soc. 2018, 140, 9444-9457 5. S. Chatterjee, K. Sengupta, B. Mondal, S. Dey, A. Dey, Acc. Chem. Res. 2017, 50, 1744 Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-IL-08 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Walking towards sustainable synthetic methods Prof. Debabrata Maiti Professor, Department of Chemistry, IIT Bombay [email protected] Mimicking the nature has always been a coveted target for scientific communinities. A precise understanding has emerged as to how enzymes accomplish the chemical transformations. Enzymes catalyze inert C–H bond functionalization in a regio- and stereoselctive manner using metal-active site. Inspired by the nature, we have developed catalytic methods to functionalize carbon–hydrogen (C–H) bonds which provides significant economic and environmental benefits over traditional synthetic methods. Applicability of our strategies towards synthesis of various complex molecules will be discussed. Recent References: Science, 2021, 372, 701; Nat. Commun. 2021, 12, 1393; Angew. Chem. Int. Ed. 2021, 60, 14030; J. Am. Chem. Soc., 2020, 142, 12453; J. Am. Chem. Soc., 2020, 142, 3762 Presenter Details: Prof. Debabrata Maiti received his PhD from Johns Hopkins University in 2008 under the supervision of Prof. Kenneth D. Karlin. After postdoctoral studies at MIT with Prof. Stephen L. Buchwald, he joined the Department of Chemistry at IIT Bombay in 2011. His research interests are focused on the development of new and sustainable synthetic and catalytic methodologies. Currently he is an Associate Editor of Journal of Organic Chemistry. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-KL-02 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Sustainable water cleaning through catalysis using photons and electrons Prof. Joydeep Dutta Professor and Head of Functional Materials Group Department of Applied Physics, SCI School, KTH Royal Institute of Technology Sweden e-mail: [email protected] Clean water is a basic human right and that is required for sustaining life. There is abundance of liquid water on planet Earth; that is what it makes different from all other planets we know. But abundance is turning into scarcity. Less than 1% of all water on Earth is available as freshwater. While water issues are more prevalent in developing nations, the shortage and pollution of water is a global phenomenon touching even the most developed nations. Water is one of the most important resources for sustaining life and preserving the environment in our planet. It influences ecosystems, people and societies and is strongly influenced by human activity. Fresh water resources have been depleting rapidly as a consequence of climate changes, rapid urbanization and increased demand due to population growth causing increasing stress on global water reserves. If the proliferation of today’s technologies is any indication of the speed and power of changes in economies across the globe, a dramatic shift in the water treatment has to occur to provide cost-effective, low carbon footprint solutions. Thus the next few decades will experience a platform for the convergence of diverse technologies and materials resulting in innovative products and processes for the benefit of mankind. In this talk we will introduce about possible strategies based on fundamentals of physics and materials engineering that can potentially contribute to our efforts to save the planet from further environmental problems. Ground water pollution due to industrialization and urbanization solicits new ways of removal of unwanted chemicals, biohazardous microorganisms, solid wastes and dissolved gases to be suitable for drinking. In order to address the future water scarcity a combination of approaches including water conservation, recycling, and treatment of impaired water from non-traditional resources to \"create\" new water needs to be considered. Some of these areas utilising visible light photocatalysis and electrocatalysis will be discussed in this talk. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

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RACSE-OP-01 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Design of Nano Nickel Core Shell Particles for CO2 Methanation via Conventional Routes Aayush Belwal and Satyapaul A. Singh Department of Chemical Engineering Birla Institute of Technology and Science (BITS) Pilani, Hyderabad Campus, Jawahar Nagar, Kapra Mandal, Hyderabad, 500078, India Abstract: NiO nanoparticles are synthesized using solution combustion, co-precipitation and hydrothermal method to understand structure-activity relation towards carbon dioxide methanation [1-3]. NiO nanoparticles shows a unform size distribution while synthesizing using co-precipitation. Modified Stöber method was used for the synthesis of core shell nanoparticles of NiO@SiO2 [4]. The reaction pathway over NiO core encapsulated inside silica shell was studied to get a detail insight of the reaction taking place. The catalysts thus prepared are characterized using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and BET surface analysis to understand physical, structural properties and surface morphology of the nanocomposites. The influence of porous shell as well as size of the NiO cores are investigated. The mechanism of CO2 methanation was investigated with the inputs from temperature programming reduction with H2 (H2-TPR), and temperature programming desorption with CO2 (CO2-TPD) studies [5]. Keywords: Ni@SiO2 nanocatalysts, solution combustion, co-precipitation, hydrothermal method, Modified Stöber method, CO2 methanation. References: [1] J. C. Toniolo, R. Bonadiman, L. L. Oliveira, J. M. Hohemberger, and C. P. Bergmann, “Synthesis of nanocrystalline nickel oxide powders via glycine-nitrate combustion,” South. Brazilian J. Chem., vol. 13, no. 13, pp. 53–63, 2005, doi: 10.48141/sbjchem.v13.n13.2005.54_2005.pdf. [2] P. Vijaya Kumar, A. Jafar Ahamed, and M. Karthikeyan, “Synthesis and characterization of NiO nanoparticles by chemical as well as green routes and their comparisons with respect to cytotoxic effect and toxicity studies in microbial and MCF- 7 cancer cell models,” SN Appl. Sci., vol. 1, no. 9, 2019, doi: 10.1007/s42452-019-1113-0. [3] M. Z. Nakhjiri et al., “Exploring the interaction of synthesized nickel oxide nanoparticles through hydrothermal method with hemoglobin and lymphocytes: Biothermodynamic and cellular studies,” J. Mol. Liq., vol. 317, 2020, doi:10.1016/j.molliq.2020.113893. [4] C. Ding et al., “Effects of surface states over core-shell Ni@SiO2 catalysts on catalytic partial oxidation of methane to synthesis gas,” J. Energy Chem., vol. 24, no. 1, pp. 45– 53, Jan. 2015, doi: 10.1016/S2095-4956(15)60283-2. [5] Y. Varun, I. Sreedhar, and S. A. Singh, “Highly stable M/NiO–MgO (M = Co, Cu and Fe) catalysts towards CO2 methanation,” Int. J. Hydrogen Energy, vol. 45, no. 53, pp. 28716–28731, 2020, doi: 10.1016/j.ijhydene.2020.07.212 Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-02 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Selective Hydrogenation of Furfural over Supported Magnetic Spinels Ferrites: Interplay of Solvent, Metal, and Temperature in Selective Hydrogenation Abhinav Kumar and Rajendra Srivastava* Department of Chemistry, Indian Institute of Technology Ropar, Rupnagar-140001, Punjab, India. *Corresponding Author: Rajendra Srivastava, Email: [email protected] Abstract:The current century is facing a serious challenge, the continuous emission of CO2 by the vast consumption of fossil fuels for various applications, throughout the world.1 Biomass offers a viable alternative to fossil fuels and CO2. Biomass-derived carbohydrates are low-cost, environmentally friendly, and sustainable sources of energy that are produced widely around the world. Several groups have documented numerous heterogeneous, homogeneous, and bio- catalytic systems for the conversion of carbohydrates into fine chemicals. Heterogeneous catalysts are tolerable and last longer than homogeneous and biocatalysts. From the standpoint of good recyclability and ease of separation from the reaction mixture, magnetic catalysts are more preferable over other heterogeneous catalysts. The ferrite spinels have the potential to conduct biomass conversion directly without any modification or they could also be utilized as the support for several metal nanoparticles to improve their overall activity. We have studied the role of different ferrite spinel supports and different metals supported over the same ferrite spinel support in the furfural hydrogenation reaction. Different hydrogenation products were produced from furfural by playing with the metals, supports, reaction medium, and other parameters. Details of the material’s synthesis and characterization and mechanistic insights for the selective furfural hydrogenation shall be presented during the conference. Keywords: Biomass conversion, furfural, spinels, furfuryl alcohol, tetrahydrofurfuryl alcohol, cyclopentanone. References: 1. A. Kalair, N. Abas, M. S. Saleem, A. R. Kalair, and N. Khan, Role of Energy Storage Systems in Energy Transition from Fossil Fuels to Renewables. Energy Storage, 3, 1 (2021), e135. 2. A. Kumar and R. Srivastava, Pd-Decorated Magnetic Spinels for Selective Catalytic Reduction of Furfural: Interplay of Framework-Substituted Transition Metal and Solvent in Selective Reduction. ACS Appl. Energy Mater. 3, 10 (2020), 9928 – 9939. 3. A. Kumar and R. Srivastava, Metal and Solvent Dependent Activity of Spinel-Based Catalysts for the Selective Hydrogenation and Rearrangement of Furfural. Sustainable Energy Fuels, 5, 12 (2021), 3191– 3204. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-03 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Photocatalytic performance of sulfur doped SrTiO3: Role of surface Sulphate ions with anionic S2- and cationic S6+ energy levels L. Gomathi Devi and B. G. Anitha 1Department of Post Graduate Studies in Chemistry, Central College City Campus, Dr. Ambedkar Street, Bangalore University, Bangalore 560001, India Email: [email protected] 2Department of Chemistry, Jindal College for Women, Jindal Nagar, Anchepalya Bengaluru 560073, India Email: [email protected] Abstract: Sulphur was doped in to SrTiO3 (STO) lattice by using sulphur powder as a sulphur source. The Sulphur doped STO is represented by S-STO. XPS results confirm the presence of S in two different oxidation states of S6+ and S2-. PXRD results confirms the cubic perovskite structure for STO and S-STO. FTIR studies confirms the presence of surface sulphate species and PL studies implicates lower recombination rate for S-STO sample. UV-visible spectroscopic technique implicates the extended absorption in the visible region and lower band gap for S- STO. The higher oxidation state of S6+ compared to the host Ti4+ ion leads to the formation of various defects of the type of Vo, Vo., Vo.., VTi, to maintain the charge neutrality of the solid. The excellent photocatalytic activity of S-STO can be accounted to the synergistic effects between the doped electronic energy levels of S6+ ion with surface modified SO42- ions. S-STO possess higher surface area, smaller crystallite size, higher light absorption coefficient, higher surface acidity, longer lifetime of charge carriers, extended absorption in the visible region and reduced band gap compared to STO. These better characteristics makes S-STO an excellent photocatalyst under solar light illumination. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-04 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Semi-switchable Thermochromic Mixed Halide Hybrid Perovskite Nanorods for Glazing Integration Anurag Roy,* Habib Ullah, Aritra Ghosh, Hasan Baig, Senthilarasu Sundaram, Asif Ali Tahir, Tapas K. Mallick Environment and Sustainability Institute, University of Exeter, Penryn Campus, Cornwall TR10 9FE, U.K. Corresponding author: [email protected] ; [email protected] Abstract: Intelligent regulation of solar irradiation and modulation of a window's thermo-optical properties can be achieved using thermochromic (TC) coating implementation. In this work, the semiswitchable TC property of a mixed halide hybrid perovskite, CH3NH3PbI3-xBrx, has been thoroughly investigated from the bromine addition as x = 0,1,2,3, perspective. The composition of CH3NH3PbIBr2 (when x=2) nanorods exhibits excellent TC behaviour, and further explores TC coating material for smart window application. An attempt has been forged to establish a structure-property-performance relationship for a TC perovskite window, engaging various physicochemical characterizations. The TC perovskite nanorods exhibit a significantly low- temperature transition thermochromism in the visible and ultraviolet region. TC properties further escalate in the visible light transmittance (Tvis) and solar modulation (Tsol). The first-principles calculations involving density of states, crystal structure, band alignment, and thermochromic behaviour interpretation of CH3NH3PbIBr2 further confirms effectively separating the crystal structure alignments once in contact with water driving their TC characteristics. Intriguing the perovskite smart window can anticipate reducing the indoor air temperature by about 50°C when the outside temperature reaches 80oC. A combined experimental and theoretical approach of this work expressly offers a preliminary attempt to develop and design strategies that seek to balance thermal and luminous spaces served by glazing integrated nanostructured perovskite material systems. Keywords: Glazing; Nanorod; Perovskite; Thermochromic; Building. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-05 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Photodegradation of bisphenol A by green synthesized ZnO@ ZnHCF framework under sunlight irradiation Meenu1*, Manviri Rani1, Uma Shanker2 1Department of chemistry Malaviaya National Institute of TechnologyJaipur, Rajasthan, India- 322017 2Department of chemistry Dr B R Ambedkar National Institute of TechnologyJalandhar, Punjab, India-144011 *[email protected] , [email protected] , [email protected] Abstract: Bisphenol-A (BPA) is ubiquitous organic pollutant containing two benzene rings and potentially known to endocrine disruptor. It is highly persistent and resistant to chemical degradation, continuously added in environment by mean of anthropogenic activities cause a genetic toxicity in human and animals. There is urgent need for photocatalytic degradation of toxic BPA from wastewater, by novel green synthesized nanoparticles. In this direction, Zinc oxide-based zinc hexacyanoferrate (ZnO@ZnHCF) nanocomposite was synthesized via A. indica plant extract. Green synthesized nanocomposite consisted of ZnO wrapped ZnHCF distorted nanocubes piled together revealed by FE-SEM and XRD analysis. At optimum conditions, photodegradation of BPA followed first-order-kinetics involving initial Langmuir adsorption isotherms. Improved surface area and low band gap revealed superior photocatalytic activity of nanocomposite (ZnO@ ZnHCF) as compared to the individual nanoparticles. GC–MS revealed presence of smaller and safer by-products clearly supported electron excitement from nanocomposite followed by photooxidation of BPA with huge amount of OH radicals. Overall, nanocomposite has greater surface-area, reusable up-to ten-cycles and better charge separation of electron/hole led to almost degradation of BPA and supposed an auspicious photocatalyst. The present technique advantage of its cost-effectiveness, easy reproducibility and eco- friendliness for nanoparticles synthesis as well as photocatalysis of pollutants. Keywords: Nanocomposites, green synthesis, Bisphenol-A, photocatalysis Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-06 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Electrodeposition of polyoxometalate reinforced Ni-Mo alloy coatings and their electrocatalytic behaviour Cindrella N Gonsalves1, Anjana A Vannathan2, Sib Sankar Mal2 and A Chitharanjan Hegde1* 1Electrochemistry Research Laboratory 2Materials and Catalysis Laboratory Department of Chemistry, National Institute of Technology Karnataka, Surathkal Mangaluru-575025, India. *E-mail: [email protected] Abstract: Polyoxometalates (POM), a new class of metal oxo clusters are trending as an ideal candidate forenergy applications. In this direction, present paper reports the electrodeposition of thin film of POM, namely 11-Molybdo-1-vanadophosphoric acid (H4[PVMo11O40]. 32H2O) reinforced Ni-Mo alloy coatings onto the surface of copper and their electrocatalytic behaviour for water splitting applications. The electrocatalytic behaviour of POM reinforced Ni-Mo alloy coatings, under different conditions were studied in 1.0 M KOH medium. The experimental results are compared with that of conventional Ni-Mo alloy coatings. The electrocatalytic performances of alloy coatings were analyzed using Cyclic Voltammetry (CV) and Chronopotentiometry (CP) techniques. It was found that under optimal condition, POM embedded Ni-Mo alloy coatings showed much better electrocatalytic performance, compared to that of normal Ni-Mo alloy coatings. It was found that effect of POM is more pronounced in case of oxygen evolution reaction (OER), compared to that for hydrogen evolution reaction (HER). The improved electrocatalytic behaviour of POM reinforced Ni-Mo alloy coatings for both HER and OER were attributed to the improved charge transfer property and conductivity; affected due to the inorganic clusters of polyoxometalate anions, reinforced into the alloy matrix during electrocrystallization process. It is evidenced by the structural and compositional information of POM reinforced Ni-Mo alloy coatings, through FESEM, EDXS and XPS studies, respectively. Keywords: Electrodeposition; POM reinforced Ni-Mo alloy, water electrolysis; EDXS; XPS. References: 1. A. Brenner. Electrodeposition of Alloys: Principles and Practice. Academic Press, New York (1963). 2. D. Gao, I. Trentin, L. Schwiedrzik, L.González and C. Streb. “The reactivity and stability of polyoxometalate water oxidation electrocatalysts. Molecules, 25,1 (2020) 157. 3. C. N. Gonsalves and A. C. Hegde. “Electrochemical water electrolysis using electrodeposited (NiMo) coatings from a low concentration bath.” Chemical Data Collections, 18 (2021) 100697. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-07 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference The One-dimensional p-ZnCo2O4/n-ZnO Nano-heterojunction Photoanode Enabling Photoelectrochemical Water Splitting Dipanjan Maity1,* Keshab Karmakar,2 Debashish Pal,3 Soham Saha,1 Gobinda Gopal Khan,3,* and Kalyan Mandal1,* 1Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Kolkata 700 106, India 2School of Applied and Interdisciplinary Sciences, Indian Association for the Cultivation of Science, 2A & 2B Raja S. C. Mullick Road, Kolkata, 700032, India 3Department of Material Science and Engineering, Tripura University (A Central University), Suryamaninagar, Agartala, Tripura 799 022, India Abstract: This work demonstrates the photoelectrochemical (PEC) water splitting activity of onedimensional (1D) n-ZnO/p-ZnCo2O4 nano-heterojunction photoanode synthesized by using the chemical bath deposition and electrodeposition methods. The nano-heterojunction photoanode exhibits improved solar light-harvesting performance. The type-II analogous band alignment occurs because of p–n junction formation between p-ZnCo2O4 and n-ZnO Nanorods (NRs), which accelerates the charge separation and transfer, significantly reducing the photogenerated electron-hole pair recombination. The ZnCo2O4 surface overlayer also passivates the surface states in ZnO, resulting in a remarkable reduction in photocarrier recombination. Additionally, the p-ZnCo2O4 shell layer acts as oxygen evolution reaction catalysts to influence the PEC reactions at the electrode/electrolyte interface, boosting the charge transfer process and water oxidation reaction kinetics. Overall an innovative nano-heterojunction photoanode is constructed to improve the PEC water oxidation of ZnO NRs by incorporating p- ZnCo2O4 which acts both as an OER catalyst and a p-type light-harvesting semiconductor.Keywords: Nano-heterojunction, n-ZnO/p-ZnCo2O4 photoanode, OER catalyst, solar fuel, water splitting. References: 1. The One-dimensional p-ZnCo2O4/n-ZnO Nano-heterojunction Photoanode Enabling Photoelectrochemical Water Splitting. Maity, D.; Karmakar, K.; Pal, D.; Saha, S.; Khan, G. G.; Mandal, K (Accepted in ACS Applied Energy Materials). 2. Maity, D.; Karmakar, K.; Mandal, D.; Pal, D.; Khan, G. G.; Mandal, K. Earth Abundant Transition Metal Ferrite Nanoparticles Anchored ZnO Nanorods as Efficient and Stable Photoanodes for Solar Water Splitting. Nanotechnology 2020, 31 (47), 475403. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-08 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Synthesis of Silica Catalyst from Wheat Straw Ash Dr. Ghanshyam Barman Chemical Engineering Department, Uka Tarsadia University, Bardoli, Gujarat, India, [email protected] Abstract: Wheat (Triticum spp.) is being cultivated since 8000 years and has been fulfilling the basic requirement of food in most part of the world. Wheat is the second most widely grown crop in the world. The world’s wheat production was 772.641 MMT (in million metric tons) in 2020- 2021. The wheat straw accounts for 35% of the total wheat production. Wheat straw ash (WSA) stabilizes the phase change of transition and non-transition elements to convert in to green catalysts. The WSA as a catalysts exhibits good physical and chemical properties and gives high yield by high photocatalysis, oxidation and high catalytic yield during oxidation and esterification reactions and high regenerative capacity for extended and repeated utilization. Silica was synthesized by solvent extraction after complete burning. Reaction mixture solution containing WHA is subjected to high voltage. The high voltage will dissociate the silica as a catalyst. The synthesized silica acts as a support for elements and used as non homogeneous catalyst. The surface morphology, physical properties and highly reactivity makes it excellent catalyst. This new method will serve dual purpose: first is conservation of environment by pollution control, second it converts WSA in to commercially more valuable material, i.e. catalyst. Wheat straw is unwanted material left after wheat harvesting which requires handling and transportation issues and results in burning. Keywords: WSA, catalyst, high voltage, burning, environment 1. https://www.statista.com/statistics/267268/production-of-wheat-worldwide-since-1990/. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-09 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Combined Claisen Rearrangement And Ring-Closing Metathesis As A Route To Oxepin- And Oxocin-Annulated Coumarins By Using Grubb’s Catalyst D. Ashok*1, G. Thara2 1Green and Medicinal Chemistry laboratory, Department of Chemistry, Osmania University, Hyderabad-500 007, India; e-mail: [email protected] 2Department of Pharmacy, University college of technology, Osmania University, Hyderabad- 500 007, India;e-mail: [email protected] Abstract: Coumarins fused with other heterocycles are known to have interesting biological and photodynamic properties which, in turn, have encouraged research with regard to procedures for the preparation of families of these compounds. Thus a number of methodologies have been reported for the synthesis of various 3,4-, 6,7- and 7,8-fused furo- and pyranocoumarins. Some members belonging to these two families have shown useful levels of biological activities. On the other hand, very little information is known about medium ring oxacycle fused coumarins which may, in part, be due to lack of general methods for the synthesis of such ring systems. In recent years, ring-closing metathesis (RCM) has emerged as a valuable tool for the construction of various carbocyclic and heterocyclic ring systems especially for medium to large rings. Olefin metathesis is a unique carbon skeleton redistribution in which unsaturated carboncarbon bonds are rearranged in the presence of metal carbene complexes. With the advent of efficient catalysts, this reaction has emerged as a powerful tool for the formation of C-C bonds in synthetic organic chemistry. Although alkene metathesis constitutes, for example, the most widely utilized type of metathesis reaction, recent years have witnessed the discovery and development of a number of related processes employing a broader range of substrates. Prominent amongst these are the enyne metathesis, which involves the union of an alkyne with an alkene to form 1,3-diene system. Enyne metatheses are wholly atom economical and are, therefore, driven by enthalpic rather than entropic factors. In present work, we have demonstrated that the combined Claisen rearrangement and ring- closing metathesis reactions is a viable strategy for the synthesis of some potentially bioactive oxepin, oxocin and oxonin -annulated coumarins and synthesized some new coumarin based macrocyclic compounds using Grubb’s-II catalyst. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-10 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Polyaniline-Metal oxide-nano-composite as photo-catalytic and magnetic material Harish Kumar1 and Ankita Yadav1 1. Dept. of Chemistry, School of basic Sciences, Central University of Haryana, Mahendergarh- 123031 Abstract: Nanotechnology is the engineering of nanoscale material to create and distinguish substrates having enormous capacity to transform society. In recent years, Nano-composites are one of the emerging research areas due to their advanced functional applications in material science such as optics, electrical conductivity, recording and data-storing media, catalysis, sensors and biosensors, antibacterial, anticorrosive etc. The Ni, Cu and Zn metal oxide (NCZMO) nanocomposites were synthesized by a facile sol-gel method. Conducting polymer polyaniline was synthesized by low temperature chemical synthesis method. Insitu technique was used to synthesize NCZMOPolyaniline (PANI) nanocomposite. Metal nanoparticles, polyaniline and metal oxide-polyaniline nano-composite were characterized by UV-visible, FTIR, FESEM and TGA/DTA techniques. Magnetic and photocatalytic properties of NCZMO-PANI nano-composite was studied. Magnetic property of NCZMO-PANI nano-composite was in Gouy’s balance and was found to be paramagnetic in nature. NCZMO-PANI nanocomposite was found to be thermally stable up to 650 0C. Hence, synthesized NCZMO-PANI nano-composite has large number of applications in the field magnetic and photocatalysts material. Keywords: Metal nanoparticles, nano-composites, Sol-gel method, polyaniline, Photocatalytic. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-11 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Hydrothiophene Ring Formation by Atom Transfer Radical Addition Cyclization of Alkenes and Thiocyanomalonate under Photocatalysis Injamam Ul Hoque and Soumitra Maity* Department of Chemistry, IIT(ISM) Dhanbad, Jharkhand -826004, India Email: [email protected] Abstract: Atom transfer radical addition (ATRA) of olefins serve as an atom-economical method of simultaneously forming C-C and C-X bonds1. Typical ATRA initiators include toxic and hazardous reagents, such as peroxides, organotin reagents and triethylboron or common initiators have also been used, including p-methoxybenzenediazonium tetrafluoroborate with TiCl4 dimanganese decacarbonyl, copper, iron, bimetallic Rh-Ru complexes, and chromium(II) acetate but these methods employ harsh conditions and/or lack broad functional group tolerance2. We sought to develop a protocol capable of effecting ATRA with a broad scope under mild conditions and utilizing safer reagents using photoredox catalysis. Here we first time use thiocyanomalonate as bifunctional reagent with effective ATRA reaction with alkenes. Both activated and unactivated olefins are suitable for this protocol and also complex drug molecule afforded desired molecules. After ATRA reaction we have used to chromatographic switch to produce different type of hydrothiophene moiety. Use of silica gel chromatographic technique afforded 2-iminohydrothiophen as a potential end product (cyclization of ATRA product). Again, purification using neutral alumina delivers 2-aminohydrothiophene (cyclization followed by decarboxylative elimination of ATRA product). These 2-imino and 2-aminohydrothiophenes exhibits a wide range of biological activities and valuable target for organic synthesis3. Keywords: Photoredox catalysis, Olefin difuctionalization, ATRA, Hydrothiophene, hiocyanomalonate. References: 1) (a) Weidner, G. K.; Giroult, A.; Panchaud, P.; Renaud, P. J. Am. Chem. Soc. 2010, 132, 17511 (b) Wallentin, C. J.; Nguyen, J. D.; Finkbeiner, P.; Stephenson, C. R. J. J. Am. Chem. Soc. 2012, 134, 8875. 2) Kharasch, M. S.; Skell, P. S.; Fischer, P. J. Am. Chem. Soc. 1948, 70, 1055. 3) (a) O’Dodovan, F. P.; O’Leary, E. M.; O’Sullivan, T. P. Curr. Org. Chem. 2020, 24, 1717 (b) Darwish, E.S. Molecules 2008,13,1066. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-12 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Effect of Structural changes on the supercapacitive behavior of Iron oxyhydroxide thin films Jayant Yadav1,2, Akshay Vyas3, Shrikrishna Sartale3, Brajesh Pandey1 1Department of Applied Science, Symbiosis Insitute of Technology, Symbiosis International (Deemed University), Pune, Maharashtra, India, [email protected] 2Department of First Year Engineering, Dr. D. Y. Patil Institute of Technology, Pimpri, Maharashtra, India, [email protected] 3Department of Physics, Savitribai Phule Pune University, Pune, Maharashtra, India, [email protected] Abstract: The variation of supercapacitive behaviour in iron oxyhydroxide and iron oxide films with respect to structural changes is studied [1]. Charge storage mechanism is investigated on the basis of observed supercapacitive behavioural changes. For that iron oxyhydroxide (γ-FeOOH) thin films [2] were obtained by nitrate reduction mechanism [3] under cathodic potential. Phase transformation to iron oxide (α-Fe2O3) was carried out by post-deposition annealing treatment at two different temperatures, 300 and 500 oC, in Ar and air environments. X-ray diffraction and Raman spectroscopy investigations gave confirmations for structural phase transformation from layered orthorhombic to rhombohedral structure. Cyclic voltammetry and electrochemical impedance spectroscopy measurements were carried out for electrochemical studies. The study of supercapacitive behavioural change was done by applying Trasatti method [4] on CV curves conducted at various scan rates. An overall specific capacitance of 79.57 F/g is observed for oxygen deficient phase of α-Fe2O3 (corundum-type rhombohedral structure), where pseudo- capacitive contribution is 45.1% and electric double layer contribution is 54.9%. Keywords: Iron oxyhydroxide; cyclic voltammetry; electrochemical impedance spectroscopy; charge storage behaviour; supercapacitor References: [1] B. Sarma, A.L. Jurovitzki, R.S. Ray, Y.R. Smith, S.K. Mohanty, M. Misra, \"Electrochemical capacitance of iron oxide nanotube (Fe-NT): effect of annealing atmospheres\", Nanotechnology, 26 (2015). [2] W. Luo, C. Jiang, Y. Li, S.A. Shevlin, X. Han, K. Qiu, Y. Cheng, Z. Guo, W. Huang, J. Tang, \"Highly crystallized α-FeOOH for a stable and efficient oxygen evolution reaction\", J. Mater. Chem. A. 5 (2017) 2021–2028. [3] M. Nobial, O. Devos, O.R. Mattos, B. Tribollet, \"The nitrate reduction process: A way for increasing interfacial pH\", J. Electroanal. Chem. 600 (2007) 87–94. [4] S. Ardizzone, G. Fregonara, S. Trasatti, “Inner” and “outer” active surface of RuO2 electrodes, Electrochim. Acta. 35 (1990) 263–267. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-13 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Syngas production via dry reforming of methane in coke resistant Pt-Ni/AlSBA-15 catalysts K. Palanichamy1 and N. R. Sasirekha2* 1Research Scholar, CAS in Crystallography & Biophysics, University of Madras, Chennai-600025 2*Assistant Professor, CAS in Crystallography & Biophysics, University of Madras, Chennai-600025 [email protected], 2*[email protected] Abstract: The escalating energy demand along with the fast depletion of fossil fuels, due to rapid growth of population, initiated intensive research towards alternative source of energy. Also, the global environmental issues like climate change and ozone depletion needs immediate attention to provide a sustainable method for greenhouse gas utilization. Al-SBA-15 supports were prepared with different Si/Al ratios by direct synthesis hydrothermal method. 0.5% Pt and 9% Ni were impregnated by incipient wetness impregnation method. The synthesized catalysts were characterized by XRD, BET, TEM, FE-SEM, TPR and pyridine IR to understand their physico-chemical properties. The DRM reaction was carried out in a fixed- bed reactor using 1:1 ratio of CO2 and CH4, and the products were analysed by GC using TCD. The low- angle XRD of Al-SBA-15 confirms the mesoporous nature of the support even after the incorporation of Al in SBA-15. N2-sorption isotherm of the prepared supports showed type IV isotherm (H1 hysteresis loop) with sharp nitrogen uptake at P/P0 range of 0.4–0.9 that confirms the ordered mesoporous nature of the catalysts. The H2-TPR profiles of Pt-Ni/SBA-15 catalysts have very broad profiles in the regions 510–575 °C and 600–750 °C, indicating the presence of different types of NiO species anchored to the support. Two reduction zones can be distinguished, one at temperatures below 600 °C associated with nickel particles easily reduced, and another at higher temperatures related to metal oxide particles with stronger interaction with the support. Among all the prepared Al-containing catalysts observed by TPR profiles, Al- containing samples are shifted to higher temperatures, and hence, the presence of aluminum increases the interaction between nickel sites and the support. TEM images of the Pt-Ni/Al-SBA-15(10) catalyst demonstrate the presence of Pt and Ni particles over the mesoporous structure of SBA-15supports. The catalytic efficiency of the synthesized Pt-Ni/AlSBA-15 catalysts was investigated for DRM reaction. The bimetallic Pt-Ni catalysts have higher thermal stability and coking resistance than the monometallic Ni- based catalysts. It was also observed that Al-SBA-15 is a better support for DRM reaction than pure siliceous SBA-15. Keywords: dry reforming, syngas, Al-SBA-15, bimetallic, Pt-Ni Acknowledgment This research work has been supported financially by DST-SERB, New Delhi, India. References [1] N. Wang, W. Chu, T. Zhang, and X.S. Zhao, “International Journal of Hydrogen Energy”, Vol. 37, pp. 19– 30 (2012). [2] Y. Wei, W. Cai, S. Deng, Z. Li, H. Yu, S. Zhang, and F. Qu, “Renewable Energy”, Vol. 145, pp. 1507– 1516 (2020). [3] X. Zhang, L. Zhang, H. Peng, X. You, C. Peng, X. Xu, and X. Wang, “Applied Catalysis B: Environmental”, Vol. 224, pp. 488–499 (2018). Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-14 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Improved photodegradation and antimicrobial activity of hydrothermally synthesized 0.2Ce-TiO2/RGO under visible light Lingaraj Behera, Balaram Barik, Sasmita Mohapatra * Department of Chemistry, National Institute of Technology, Rourkela 769008, India Abstract: Highly water-dispersible cerium doped titania nanoparticles deposited reduced graphene oxide (Ce-TiO2/RGO) has been prepared by a hydrothermal technique. The uniform deposition of Ce-TiO2 on RGO increases the absorption of titania from ultraviolet to visible region. From the photocurrent study, it was found that the optimum deposition of 0.2% cerium doped titania with 10 wt% RGO significantly increases the photocurrent density under visible light. During the photocatalytic process, the generated active species can be detected by trapping reactive species in presence of different scavengers. It was observed that h+ and ˚O2- are responsible for the photocatalytic action of the composite. The developed heterogeneous photocatalyst has more degradation efficiency for a cationic dye methylene blue, and two pesticides quinalphos and imidacloprid as compared to conventional TiO2 catalyst under visible light. Incorporation of Ce into TiO2 imparts bifunctional properties such as degradation of toxic pesticides and antimicrobial property against human pathogenic bacteria. Keywords: Ce doped TiO2, Reduced graphene oxide, Heterojunction catalyst, Photocatalytic degradation, Antibacterial activity References: Lingaraj Behera, Balaram Barik, Sasmita Mohapatra, “Improved photodegradation and antimicrobial activity of hydrothermally synthesized 0.2Ce-TiO2/RGO under visible light” Colloids and Surfaces A: Physicochemical and Engineering Aspects Volume 620, 5 July 2021, 126553. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-15 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Quantum chemical investigating molecular structure of 1-aminohomopiperidine in treatment of breast cancer based on molecular docking strategy M. Ramuthaia, S. Jeyavijayana*, aDepartment of Physics, Kalasalingam Academy of Research and Education, Krishnankoil- 626 126, Tamil Nadu, India bDepartment of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair-744103 Andaman & Nicobar Islands, India *Corresponding author: [email protected] Abstract: Development of density functional theory DFT-B3LYP strategy is promising technique for investigate the molecular structure, wavenumber assignments and several structural properties. piperidine ring comprising compounds were valuable substrates in drug plan. Therefore, this work is evaluated at the series of 1-aminohomopiperidine (1AHP) with B3LYP/6- 311++G(d,p) method. A broad frequency analysis of 1-aminohomopiperidine has been examined by the calculated and are in well agreement with the exploratory (FTIR and FT-Raman) methods. The molecular stability interactions and charge exchanges have been detailed by utilizing natural bond orbital (NBO). HOMO-LUMO energy states mainly related for the UV absorption by using TD-DFT strategy. Frontier molecular orbital analysis has been carried out. Furthermore, molecular docking is completed to find the probable inhibitory activity of 1-aminohomopiperidine. The results exposed that the 1-aminohomopiperidine has a good bindingaffinity to the active sites interaction with ERα (estrogen receptor alpha) and used as a potential agent of breast cancer efficacy. keywords: DFT; 1-aminohomopiperidine; frequency assignments; molecular docking. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-16 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Synthesis, Characterization, and Application of OxoMolybdenum(V)- Corrolato Complexes in Epoxidation Reactions Manisha Nayak, Panisha Nayak, Kasturi Sahu, and Sanjib Kar* School of Chemical Sciences, National Institute of Science Education and Research (NISER), HBNI, Bhubaneswar, Odisha 752050, India Email: [email protected] Abstract: Sharpless et al. have described, while performing the molybdenum-catalyzed epoxidation reaction of olefins using alkyl hydroperoxides, that the molybdenum-oxo moiety is an active catalytic species. Thus, continuous efforts have been made to synthesize molybdenum- oxo complexes of different ligand environments. While plenty of such works on molybdenum porphyrins are reported in the literature, related molybdenum corroles are very less reported. The synthesis and characterization of two new oxo-molybdenum(V)-corrolato complexes are described herein. Both the complexes have been fully characterized by several spectroscopic techniques in conjunction with single-crystal X-ray diffraction analysis. The efficacy of the oxo- molybdenum(V)-corrolato complexes for the catalytic epoxidation reaction of olefins with the help of hydroperoxides has also been explored. The catalytic application of oxomolybdenum(V)- corrolato complexes in the epoxidation reaction has not been reported earlier. A mechanism has been proposed to explain the experimental findings. Keywords: Corrole; Molybdenum (V); Oxido-ligand; Catalysis; Epoxidation reaction References: Nayak, M., Nayak, P., Sahu, K. and Kar, S., “Synthesis, Characterization, and Application of Oxo- Molybdenum (V)-Corrolato Complexes in Epoxidation Reactions.” The Journal of Organic Chemistry, 85, 18 (2020), 11654-11662. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-17 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Surface modification and mechanical strength of ion beam mixed HAP/Al2O3 using Ar ions Dr. Md Shahid Department of Chemistry, Central University of Jharkhand, Ranchi-835205, Jharkhand, India* Corresponding author: Dr. Md. Shahid, Email: [email protected] Abstract: This work shows the surface modification and improvement in mechanical property of HAP/alumina using the low-energy ion beam irradiation. Thin film of Hydroxyapatite (HAP) Ca10(PO4)6(OH)2 was deposited on alumina using a sol-gel technique. The samples were irradiated with 1.4 MeV Ar+ ions with fluence ranging from 5 1014 ions/cm2 to 1 1016 ions/cm2. The changes in microstructure surface morphology are attributed to marked improvement in the mechanical and corrosion resistance after ion implantation. Keywords: HAP/Al2O3, Corrosion, Nanohardness, Ion fluence, Ion beam References: 1. Hench, L.L, J.M. Polak, Third-generation biomedical materials Science. 295.5557 (2002) 1014- 1017. Third-Generation Biomedical Materials | Science (sciencemag.org) 2. Jagielski, J., A. Piatkowska, P. Aubert, L. Thomé, A. Turos, A. Abdul Kader, Ion implantation for surface modification of biomaterials, Surface and Coatings technology. 200.22 (2006) 6355- 6361. 3. Shikha, Deep, Usha Jha, S. K. Sinha, P. K. Barhai, K. G. M. Nair, S. Dash, A. K. Tyagi, S. Kalavathy, and D. C. Kothari, Microstructure and biocompatibility investigation of biomaterial alumina after 30 keV and 60 keV nitrogen ion implantation, Surface and Coatings Technology. 203.17 (2009) 2541-2545. 4. Azevedo, Adriana F., Evaldo J. Corat, N. G. Ferreira, Vladimir J. Trava-Airoldi, Wettability and corrosion tests of diamond films grown on Ti6Al4V alloy, Surface and Coatings Technology. 194 2 (2005) 271-275. 5. Shikha, Deep, Md Shahid, Ush Jha, Sanjay Kumar Sinha, V. Raghavendra Reddy, Sunil Ojha, P. Kumar, Dinakar Kanjilal, Corrosion, wettability and thrombogenicity investigation of ion beam modified HAP/Al2O3, Materials Chemistry and Physics. 163 (2015) 272-278. 6. Feng, Wang, Li Mu-Sen, Lu Yu-Peng, Qi Yong-Xin, A simple sol–gel technique for preparing hydroxyapatite nanopowders, Materials Letters. 59.8 (2005) 916-919 Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-18 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Exploring the Graphene and Borophene Nanopores for Individual Identification of DNA Nucleotides: Nanopore vs. Nanogap Milan Kumar Jena, Rameshwar L. Kumawat, Biswarup Pathak* Department of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, Madhya Pradesh, 453552, India Email: [email protected] Abstract: DNA sequencing is of paramount importance for various medical diagnoses and forensic investigations. It put forward a pool of information that could be harnessed to realize personalized medicine. Recent developments in solid-state nanopore-based sequencing have drawn much heed owing to its potential to achieve fast, cost-effective, reliable, and single-shot nucleotide identification. Here, we have proposed atomically thin graphene and χ3 borophene nanopores based devices for DNA sequencing. The structural and electronic properties of the graphene pore and χ3 borophene pore with and without DNA nucleotides have been studied by employing the first-principles density functional theory (DFT) calculations. Using the combined non-equilibrium Green’s functions formalism (NEGF) and DFT, we have studied the transverse conductance and current-voltage (I-V) characteristics of all the systems. We find that for both the devices, the operating current across the devices is within the range of micro-ampere (µA), which is several orders higher than the previously reported nanogap/nanopore-based devices. Unique identifications of all the nucleotides are possible at a lower bias (0.3 V) using the graphene nanopore device compared to the χ3 borophene nanopore device as the results of χ3 borophene are found to be insignificant for the identification of all the four nucleotides. From our results, we interpret that the graphene nanopore-based device possesses high-resolution conductance sensitivity towards individual identifications of nucleotides compared to even the graphene nanogap-based systems reported earlier. Keywords: DNA sequencing, solid-state materials, graphene, χ3 borophene, nanopore, conductance, sensitivity, electric current, electronic transport References: Milan Kumar Jena, Rameshwar L. Kumawat, Biswarup Pathak. Exploring the Graphene and Borophene Nanopores for Individual Identification of DNA Nucleotides: Nanopore vs. Nanogap. (Submitted) Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-19 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Controlling the photoswitching of 2-(4′-diethylamino-2′-hydroxyphenyl)-1Himidazo- [4,5-b]pyridine by pH Minati Das, Mongoli Brahma and G. Krishnamoorthy* Department of Chemistry, IIT Guwahati, Guwahati 781039, India Email: [email protected] Abstract: 2-(4′-Diethylamino-2′-hydroxyphenyl)-1H-imidazo-[4,5-b]pyridine (DHP) has two mutually independent reaction paths, excited state intramolecular proton transfer (ESIPT) and twisted intramolecular charge transfer (TICT). The effect of pH in this reaction coordinate over a wide range of H0 (Hammett’s acidity scale) – 10 to high basicity H_ (Yagil’s basicity scale) 16.4 were studied using UV–visible and fluorescence techniques, along with quantum mechanical calculations. DHP has multiple protonated and deprotonated sites giving wide emission maxima ranging from 375 nm to 560 nm due to formation of the respective ionic species. To better understand the underlying mechanism, a methoxy derivative was further investigated to support the findings. Neutral species gives tautomer emission, two different monoanions were formed one with red shifted emission and another with blue shifted emission; dianion formation was not complete even at higher basicity H_ 16.2. Upon protonation, three monocation were formed giving normal, tautomer and a highly stokes shifted ICT emission. Among the dications fomed, one dication undergoes biprotonic phototautomersism to produce tautomer of other dication in the excited state. Unlike dianion, the trication formation is completed at higher acidity H0 – 10. Keywords: ESIPT; TICT; ICT; photo switch; ionic species. References: M. Das, M. Brahma, G. Krishnamoorthy, “Controlling the photoswitching of 2-(4′-diethylamino-2′- hydroxyphenyl)-1H-imidazo-[4,5-b]pyridine by pH”, J. Photochem. Photobiol. A Chem., 421 (2021) 113504. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-20 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Nanostructured NiTiO3/NiO material: Facile synthesis and its significant electrocatalytic role in non-enzymatic glucose biosensor Nabanita Pal,1,* Asim Bhaumik2 and Sangam Banerjee3 Corresponding Email: [email protected] ,[email protected], [email protected] 1Department of Physics and Chemistry, Mahatma Gandhi Institute of Technology, Gandipet, Hyderabad 500075, Telangana State, India 2Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata- 700 032, India. 3Surface Physics and Materials Science Division, Saha Institute of Nuclear Physics, Block-AF, Sector-I, Bidhannagar, Kolkata-700064, India. Abstract: Nanostructured materials like ilmenite NiTiO3 is an interesting material because of its huge contribution in various applied fields like photocatalysis, solid oxide fuel cells, catalysis, gas sensing, pigments, dielectric properties etc. Very recently, doping of Ni and NiO in the Ti-based materials to increase the biosensing performances is observed in literature. In this work we have employed surfactant-assisted solgel route in ethanol media for the synthesis of self-assembled NiTiO3/NiO composite nanocrystals. After annealing the product has been characterized by various analytical techniques like PXRD, FESEM and TEM, UV-visible spectra, which reveal that the material composed of ca. 30-35 nm sized nanocrystals of ilmenite NiTiO3 with small amount of bunsenite NiO. NiTiO3/NiO nanoparticles exhibit excellent electrocatalytic activity for glucose oxidation in 0.1 M NaOH at 0.55 v (vs. Ag/AgCl) with sensitivity of 1454 µAmm-1cm-2 and limit of detection (LOD) of 0.06 µM. Glucose level in human blood serum has also been tested with our sample. Even the sample shows high selectivity for glucose analyte in presence of other interfering ascorbic acid (AA), dopamine (DA), and uric acid (UA) (Figure). So, the material is highly recommended as a stable, economical, non-air sensitive platform for enzyme -free glucose detection. Keywords: Catalysis, composite, porous, electrocatalysis. References: N. Pal,* S. Banerjee and A. Bhaumik. Journal of Colloid and Interface Science), 2018 (516) 121- 127. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-21 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Quantum Chemical and Molecular Docking Study of commercially used Insect Growth Regulators 1Neetika Kumari, 1Vandna Devi, 1Pamita Awasthi 1Department of chemistry, NIT Hamirpur, Hamirpur, (H.P.), India, [email protected], [email protected], [email protected]. Abstract: Insect growth regulators (IGRs) are bio-rational third generation pesticides, which inhibit the life cycle of insects by interfering with the normal growth and development of insects. IGRs work on hormone pathways, therefore they are specific in their action, and affect the biology of the treated insects only. As IGRs are less harmful than conventional pesticides, there is continuous research ongoing in this field to improve their action and reduce the risk associated with them. Till date various type of IGRs i.e., chitin synthesis inhibitors (CHIs), juvenile hormone analogs (JHAs) and ecdysone agonists are available commercially and have been extensively used for the control of insect populations. The present work reports the theoretical study of some commercially used juvenile hormone analogs (JHAs) namely pyriproxyfen, fenoxycarb, methoprene and hydroprene, in comparison to naturally occurring juvenile hormone (JH III). Quantum chemical study using density functional theory (DFT) method has been used to predict the reactivity of these analogs as compared with the reactivity of JH III. The analogs have also been tested in- silico for their insect growth regulating action against the juvenile hormone receptor i.e., juvenile hormone binding protein (JHBP) of aedes aegypti mosquito species using discovery studio client 3.0. The molecular docking study has been carried out to analyse the number and type of interactions occuring between the ligand-receptor (JHA-JHBP) complexes. The results confirm that the above mentioned analogs show comparable and better binding ability with JHBP aedes aegypti as compared to JH III. Keywords: Insect Growth Regulators (IGRs); Juvenile Hormone Analogs (JHAs); Density Functional Theory (DFT); Juvenile Hormone Binding Protein (JHBP); Aedes Aegypti References: 1. Mondal K., Parween S. “Insect growth regulators and their potential in the management of stored-product insect pests.” Integrated Pest Management Reviews, 5, 4 (2000) 255–295. 2. Aribi N., Smagghe G., Lakbar S., “Soltani-Mazouni N., Soltani N. Effects of pyriproxyfen, a juvenile hormone analog, on development of the mealworm, Tenebrio molitor.” Pesticide Biochemistry and Physiology, 84, 1 (2006) 55–62. 3. Sullivan, J. J., Goh, K. S. “Environmental fate and properties of pyriproxyfen.” Journal of Pesticide Science, 33, 4 (2008) 339-350. 4. Mahmoudvand M. and Moharramipour S. “Sulethal effect of fenoxycarb on the Plutella xylostella (Lepidoptera: Plutellidae).” Journal Insect Science, 15, 1 (2015) 82. 5. Sharma P., Awasthi P., “Synthesis, Characterization, In vivo, Molecular Docking, ADMET and HOMO-LUMO study of Juvenile Hormone Analogues having sulfonamide feature as an Insect Growth Regulators.” Journal of Molecular Structure, 1231 (2021) 129945. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-22 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Enzyme catalyzed thioamidation of peptide backbones Nilkamal Mahanta,1 Andi Liu2 and Douglas A. Mitchell2 1Department of Chemistry, Indian Institute of Technology Dharwad, India; [email protected] 2Department of Chemistry, University of Illinois, Urbana-Champaign, Illinois, USA Abstract: Thioamide as a post-translational modification (PTM) is extremely rare in biological chemistry. Apart from a few peptidic ribosomal and non-ribosomal natural products, thioamide PTM has been reported in two protein assemblies: the Escherichia coli ribosome and methyl coenzyme M reductase (MCR) from methane-metabolizing archaea.1 Thioamides alter the physicochemical properties of peptide backbones, including the conformation dynamics, proteolytic stability, hydrogen-bonding capabilities, and possibly reactivity of a protein or peptide compound when installed.1 MCR is an essential enzyme found strictly in methanogenic and methanotrophic archaea. MCR catalyzes a reversible reaction involved in the production and consumption of the potent greenhouse gas, methane. The α subunit of this enzyme (MCRα) contains several unusual PTMs, including a thioglycine.1 In this talk, in-vitro reconstitution of the regiospecific thioamide installation on the MCRα peptide backbone (thioglycine) using recombinant YcaO/TfuA enzymes will be discussed.2 In addition, mechanistic, and structural studies on the enzymes which perform ATP dependent peptide backbone activation will be covered.3 Finally, the recent discovery of a novel biological sulfur delivery system (TfuA/ThiS) to the designated peptide bond will also be included.4 These data unequivocally assign a new biochemical function to the YcaO superfamily and the TfuA protein and paves the way for further characterization of new peptide backbone PTMs in natural products and proteins. Keywords: Post-translational modifications, enzyme, MCR, thioamidation, methane References: 1. Mahanta, N., Szantai-Kis, D. M., Petersson, E. J., Mitchell, D. A. Biosynthesis and chemical applications of thioamides. ACS Chem. Biol., 14 (2019), 142–163. 2. Mahanta, N., Liu, A., Dong, S., Nair, S. K., Mitchell, D. A. Enzymatic reconstitution of ribosomal peptide backbone thioamidation. Proc. Natl. Acad. Sci., 115 (2018), 3030–3035. 3. Dong, S.-H., Liu, A., Mahanta, N., Mitchell, D. A., Nair, S. K. Mechanistic basis for ribosomal peptide backbone modifications. ACS Cent. Sci., 5 (2019), 842–851. 4. Liu, A., Si, Y., Dong, S.-H., Mahanta, N., et al. Functional elucidation of TfuA in peptide backbone thioamidation. Nat. Chem. Biol. 17 (2021), 585-592. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-23 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference A DFT study on biomimetic tetracoordinated Iron Complexes Oval Yadav and Azaj Ansari* Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, India Email: [email protected]/[email protected] Abstract: The most important among tetradentated ligated complexes with versatile applications is tris(2- pyridylmethyl)amine (TPA) which includes biomimetic chemistry, oxidation catalysis, perovskite solar cells, polymerisation reactions, and sustainable bioenergy etc.1-5 Much of biomimetic study has been dedicated to TPA and its derivatives to model active sites of several transition metal containing enzymes.6 Halogenated iron-TPA complexes have emerged as potential bio-mimetics, reported to serve as a paradigm towards modelling metal sites of natural enzymatic system.7 Here, we report the electronic structures, energetic description of spin states, theoretical reactivity behaviour using electrostatic potentials, spin densities, and orbital energies of potential biomimic mononuclear and dinuclear FeII/FeIII-TPA complexes. Keywords: DFT; iron species; electronic structures; electrostatic potential surfaces. Reference: 1. D. Mandon, A. Machkour, S. Goetz, R. Welter, Inorg. Chem., 2002, 41, 5364. 2. Monika, O. Yadav H. Chauhan, A. Ansari, Struct. Chem. 2021, https://doi.org/10.1007/s11224-020-01690-x. 3. Monika, Ansari A (2020). New J Chem. 44 (2020), 19103. 4. M. I, M. Zeeshan, O. Yadav, A. Ansari, K.M.A. Qasem, M.N. Akhtar, M.A. AlDamen, M. Shahid, J Biomol. Struct. Dyn. 2021, doi: 10.1080/07391102.2021. 5. Z. Huang, X. Zhang, M. Bosch, S. Smith, J.S. Lippard, Metallomics, 2013, 5, 648. 6. M.M. Najafpour, A.N. Moghaddam, D. J. Sedigh, M. Hołyńska, Catal. Sci. Technol., 2014, 4, 30. 7. B. Radaram, J.A. Ivie, W.M. Singh, R.M. Grudzien, Inorg. Chem. 2011, 50, 10564. 8. M.G Quesne, S.P de Visser, J. Biol Inorg Chem., 2012, 17, 841. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-24 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Design of Co1Al3(OH)m/Carbon Nitride hybrid Nanostructure for Enhanced Capacitive Energy Storage in Alkaline Electrolyte Prajnashree Panda, Ranjit Mishra, Sonali Panigrahy and Sudip Barman* School of Chemical Sciences, National Institute of Science Education and Research (NISER), HBNI, Bhubaneswar, Odisha 752050, India Email: [email protected] Abstract: Over the past few years, layered double hydroxide (LDH) nanostructures attracted the attention of scientific community owing to their facile synthesis, interesting structure, morphology and have been promising in the fields of energy storage applications. In this work, we have synthesized CoAl LDH over graphitic carbon nitride (CNx) surface by varying the ratio of Co:Al and among them, Co1Al3(OH)m/CNx composite was found to have maximum electrochemical behaviour for supercapacitor application in alkaline electrolytes. Interestingly, it exhibits 3D nano flower-like structure which provides a high specific capacitance (Cs) value of 138 mAh/g (1000 F/g) at 1 A/g current density and cyclic durability of approximately 84.46 % after 4500 cycles at 10 A/g current density. In addition, we obtained a specific capacitance of 71.5 F/g at 1 A/g current density along with long-term cyclic stability for the asymmetric supercapacitor (ASC) Co1Al3(OH)m/CNx//AC assembled with Co1Al3(OH)m/CNx as positive and activated carbon (AC) as negative electrodes respectively. Furthermore, an energy density of 22.35 W h kg-1 is obtained at 750.2 W kg-1 power density in ASC. The enhanced charge storage property of the aforementioned material can be attributed to the high surface area of the composite and the synergetic interaction between CNx and CoAl- LDH. Moreover, this facile synthesis method is promising for designing a novel and cost-effective electrode material for supercapacitor applications. Keywords: Supercapacitor, Layered double hydroxide, Energy storage device References: Panda, P., Mishra, R., Barman, S. and Panigrahy, S., “Design of Co1Al3(OH)m/Carbon Nitride hybrid Nanostructure for Enhanced Capacitive Energy Storage in Alkaline Electrolyte.” Materials Advances. 2021. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-25 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Shining observations of Cu(I) catalyst in defunctionalisation and oxidative amidation reaction Shubhankar Samanta, Sk Asraf Ali Department of Chemistry, Bidhannagar College, Kolkata 700064, India Email: [email protected]; Mobile: 919123758774 Abstract: Copper is a very versatile transition metal and it is essential element, responsible for important biological processes. This metal catalyst have several role in organic synthesis such as Click applications, C–N cross-coupling, C–H functionalization, asymmetric Ullmann and Goldberg couplings, asymmetric synthesis, heterocycle synthesis, amide bond formation. Among them defunctionalisation and oxidative amidation reaction is growing field in modern era. We have discussed an unprecedented functional group assisted decarboalkoxymethylation (-CH2CO2R) of N-pyridinyl pyrrolo esters by using air stable and cheap copper (I) catalyst. 2-formyl substituent of pyrrole unit is the key isolated intermediate for this novel transformation. This protocol provides a large array of tricyclic N-pyridinyl 2, 5 unsubstituted fused pyrrole derivatives with high yield (up to 92%). We have also developed one-pot Cu(I) catalyzed open flask synthetic strategy of 3-substituted N-pyridinyl isoindolinones from alkyl (E)-3-(2-formylphenyl)acrylate by oxidative amidation and intra molecular aza-Michael reaction using cheap air stable Cu(I) single catalyst. Unexpected synthetic route of N-(1H-inden-1-yl)pyridin-2-amine derivatives have been docu mented from the same precursors using Cu(I) catalyst. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-26 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Synthesis and characterization of Prussian blue analogous for degradation of pesticides Sudha Choudhary1*, Manviri Rani1, Uma Shanker2 1Department of Chemistry, Malaviya National Institue of Technology, Jaipur, Rajasthan, India 2Department of Chemistry, Dr B R Ambedkar National Institute of Technology Jalandhar, Jalandhar, Punjab, India-144011. [email protected]; [email protected]; [email protected] Abstract: Pesticides are highly toxic, causing severe problems in the environment. Degradation of those toxicants are imperative due to their high persistence and potential of bioaccumulation. Their high concentrations has been found near to industries and in many water bodies. Therefore, their complete removals using low-cost, efficient and environmental friendly techniques from water are required. Green synthesis for nanoparticles fabrication is one of the advanced approach. Different metal based Prussian blue analogues (PBA) were synthesized by this techniques having high surface area, low band gap and photo-induced properties. The catalytic properties of these analogues are strongly related to the exchangeable redox properties. Doping / coupling of PBA prevents thee recombination of charge species. Sunlight active PBA coupled nanoparticles have been reported beneficial heterogeneous and recoverable catalysts. Overall, synthesized by green nano composite showed good reproducibility and stability which makes this suitable for industrial applications. Keywords: Prussian blue analogues, photocatalysis, Pesticide, Water, Removal Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-27 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference An Economical Approach to the Synthesis of (S)-5-chloro-N-((2-oxo-3-(4-(3- oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide Swathi Thumula1, Venkatesan Srinivasadesikan2, Ravi Kottalanka2 1Department of Science and Humanities, Sreenidhi Institute of Science and Technology, Ghatkesar, Hyderabad- 501301, Telangana, India. Email: [email protected] 2Division of Chemistry, Department of Science and Humanities, Vignan’s Foundation for Science, Technology and Research (VFSTR), Vadlamudi 522 213, Andhra Pradesh, India. Abstract: In this paper, an economical and efficient approach is proposed towards the synthesis of (S)-5-chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2- carboxamide 7, which reduces the formation of impurities and provide high reaction yield is more interest in Pharmaceutical industry. The title compound has been synthesized by using 2-(oxiran- 2-ylmethyl)isoindoline-1,3-dione 1, 4-(4-aminophenyl)morpholin-3-one 2 and 5- chlorothiophene-2-carbonyl chloride 6 by step-wise synthesis with green approaches. The developed process avoids the use of hazardous chemicals and certain critical operations. Further the biological activities of the obtained compounds are done to study the anticancer and anti microbial properties, the significant results are obtained. Keywords: Green approaches, High yields and 2-(oxiran-2-ylmethyl)isoindoline-1,3-dione. References: 1. H. R. Safaei, M.Shekouhy, S.Rahmanpur, and A.Shirinfeshan, GreenChem. 14, 1696 (2012). 2. U. K. Lindström, Chem. Rev. 102, 2751 (2002). 3. C. U. Fisher, and K. Kungerbühler, Green Chem. 9, 927 (2007). 4. C. J. Li, L. Chen, Chem. Soc. Rev. 35, 68 (2006). 5. H. R. Safaei, M. Shekouhy, S. Rahmanpur, and A. Shirinfeshan, Green Chem. 14, 1696 (2012). 6. J. S. K. Chen, Spear, Huddleston, and R. D. Rogers, Green Chem., 7, 64 (2005). 7. Parivash Jahanshahi and Manouchehr Mamaghani, New J. Chem., 2019, 43, 8266 8. Kim, J.S.; Rhee, H.K.; Park, H.J.; Lee, S.K.; Lee, C.O.; Park Choo, H.Y. Bioorg. Med. Chem. 2008, 16, 4545–4550. 9. Ryu, C.K.; Park, R.E.; Ma, M.Y.; Nho, J.H. Bioorg. Med. Chem. Lett. 2007, 17, 2577–2580. 10. El-Sakka, S.S.; Soliman, A.H.; Imam, A.M. Afinidad LXVI. 2009, 540, 167–172. [16] Wu, H.; Chen, X.-M.; Wan, Y.; Xin, H.-Q.; Xu, H.-H.; Ma, R.; Yue, C.-H.; Pang, L.-L. Lett. Org. Chem. 2009, 6, 219–223. 11. Grasso, S.; De Sarro, G.; Micale, N.; Zappala, M.; Puia, G.; Baraldi,M.;DeMicheli,C.J.Med.Chem.2000,43,2851–2859 12. Wu, H.; Chen, X.-M.; Wan, Y.; Xin, H.-Q.; Xu, H.-H.; Ma, R.; Yue, C.-H.; Pang, L.-L. Lett. Org. Chem. 2009, 6, 219–223. 13. Drug index. Xarelto (Rivaroxaban film coated oral tablet); Drug information, desription, user reviews, drug side effects, interactions—prescribing information at Rx List. http://www.rxlist.com/xareltodrug.htm. Accessed June 2015 14. Highlights of prescribing information of XARELTO, rivaroxaban, Extended- Release tablets. http://www.accessdata.fda.gov/drugsatfda_docs/ label/2011/202439s001lbl.pdf. Accessed 2011 15. Susanne R, Alexander S, Jens P, Thomas L, Josef P, Karl-Heinz S et al (2005) Discovery of the novel antithrombotic agent 5-chloro-N-({(5S)-2-oxo-3-[4- (3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin- 5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939): an oral, direct factor Xa inhibitor. J Med Chem 48:5900–5908. 16. Alexander S, Thomas L, Jens P, Susanne R, Elisabeth P et al (2009) Substituted Oxazolidinones and Their Use in the Field of Blood Coagulation. U.S. Patent 7,576,111. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-OP-28 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Zeolite catalyzed selective cleavage on C-C bond of 1,3-diketones for the synthesis of quinazolin-4(3H)-ones under solvent-free conditions. Divya Rohini Yennamaneni,*a,b Vasu Amrutham,a,b Krishna Sai Gajula,a,b, Murali Boosa,a,b Ramulamma Madasu,a,b Narender Nama*a,b aCatalysis and Fine Chemicals Division, CSIR-Indian Institute of Chemical Technology, Hyderabad, Telangana, India-500 007. bAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad- 201002, India.* Corresponding author E-Mail: [email protected], [email protected] Tel.: +91-40-27191703; Fax: +91-40-27160387/27160757. Abstract: A wide array of quinazolin-4(3H)-ones were synthesized from readily accessible anthranilamide and 1,3-diketones as precursors. This reaction has driven by heterogeneous zeolite-beta as catalyst through a selective C-C bond fragmentation pathway. This reaction moved smoothly with various acyclic and cyclic 1,3-diketones resulting 2-aryl and 2-alkyl substituted quinazolin-4(3H)-ones in good to excellent yields. The remarkable point of this strategy is it bypass the participation of toxic transition metals, additives and corrosive oxidants establishing this method as green and feasible. This method also displays its capability towards gram scale reactions (up to 10 g). We have also presented a recyclability of recovered catalyst with no drastic change until 5 cycles/sequentials. Keywords: Anthranilamide; 1,3-Diketones; Zeolites; Solvent-free condition; Quinazolin-4(3H)- ones. References: 1. Michael J.P. “Quinoline, quinazoline and acridone alkaloids.” Nat. Prod. Rep, 24, 1 (2007) 223- 246. 2.Guanshuo S., Haifeng Z., Yuebo S., Qixing L., Kun Z. “FeCl3-catalyzed tandem condensation/intramolecular nucleophilic addition/C-C bond cleavage: a concise synthesis of 2- substitued quinazolinones from 2-aminobenzamides and 1,3-diketones in aqueous media.” Tetrahedron Letters, 57, 5 (2016) 587-590. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

Abstracts of e-poster Presentations www.racse.in I [email protected]

RACSE-EP-01 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Open framework derived cobalt pyrophosphate: An efficient electroactive material for both electrochemical energy conversion and storage application Abhisek Padhy, Aneeya K. Samantara, J.N. Behera* National Institute of Science Education and Research (NISER), Bhubaneswar Homi Bhabha National Institute (HBNI), Mumbai, India Abstract: Increased environmental pollution and thriving dependency on pocket sized device draws the attention of researchers around the globe to develop of clean and green energy sources. Oxygen evolution reaction (OER) is one of the reliable and green strategy to produce chemical fuel but the sluggish kinetics of OER through four electron transportation pathway hinders the applicability of OER. An electrocatalyst needs to be developed that can reduce the overpotential and make the kinetics of OER even smoother. Cobalt pyrophosphate along with partially graphitized carbon hybrid (GC@CPP) turned out to be a robust, durable, and efficient electrocatalyst for OER. The hybrid material provides an over potential of 165 mV vs. RHE along with a Tafel slope of 41 mV/dec towards OER. Along with the energy conversion (OER), electrochemical energy storage performance of the GC@CPP hybrid was studied under alkaline condition. The as synthesized material delivers a specific capacitance of 900 F/g, energy density of 31.25 W h kg-1 and power density of 21 kW kg-1 along with its cycling stability (10,000 GCD cycles) conveys that the material for future energy sustainability. Keywords: GC@CPP, overpotential, Tafel slope, Specific capacitance. References: Abhisek Padhy, Aneeya K. Samantara, J.N. Behera. “Cobalt pyrophosphate (Co2P2O7) derived from an open-framework cobalt phosphite: a durable electroactive material for electrochemical energy conversion and storage application” Sustainable Energy & Fuels, 2021, 5, 3729-3736. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-EP-02 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Chemistry of Beta-blockers and its role in the Cardiovascular Disorders Dr. Amit Gupta Department of Chemistry, Institute of Basic Sciences Dr. Bhimrao Ambedkar University, Khandari Campus, Agra-282002 E.mail : [email protected] Abstract: Worldwide cardiovascular disease (CVD) endures a prime root cause of death in both advanced and growing countries. Beta-blockers are a class of medications that are predominantly used to manage abnormal heart rhythms and to protect the heart from a second heart attack after a first heart attack. Beta-blockers work by blocking the effects of epinephrine (adrenaline) and slowing the heart's rate, thereby decreasing the heart’s demand for oxygen, thus heart beat more slowly and pump with less force. Due to this heart does not have to work hard and is more efficient which lower blood pressure. Beta blockers also relax blood vessels through vasodilation. Pumping blood more efficiently into relaxed blood vessels helps the heart to work better if it is damaged or affected by other condition. Examples of Beta-Blockers are : acebutolol (sectral) , atenolol (tenormin), bisoprolol (zebeta), carvedilol (coreg), esmolol (brevibloc), labetalol (normodyne), metoprolol (lopresssor), nadolol (corgard) , propranolol (inderal) etc. Keywords: Beta- blockers, metoprolol, bisoprolol etc. Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in

RACSE-EP-03 Recent Advances in Catalysis Science & Engineering (RACSE-2021) 26-28 October 2021- Virtual Conference Removal of some endocrine disruptors via adsorption on activated carbon R . ANBUa, Dr. A . UDAYAb aDepartment of chemistry,Poombuhar college(Autonomous)melaiyur. bDepartment of chemistry,Poombuhar college(Autonomous)melaiyur. Email:[email protected] Abstract: The present paper was dedicated to the study of endocrine disruptors removal from real water solutions by adsorption on activated carbon derived from the waste produced in leather industries. This category of compounds includes natural substances such as hormones (reproductive, thyroid) or corticosteroids but also numerous chemicals as polycyclic aromatic hydrocarbons, dioxins, pharmaceuticals or pesticides. Their removal constitutes an important preoccupation worldwide due to the fact that they are recognized as affecting the human health in a negative way. Among them, bisphenol A (BPA) and is widely used for plastic and for oral contraceptive pills production. The adsorption efficiencies of tested activated carbons on the BPA removal were investigated using batch adsorption experiments. The recorded results revealed that the used adsorbents possess a high adsorption capacity which recommends them for pollutant removal from real water. Keywords: adsorption, endocrine disruptors, leather, bisphenol A Organized by Department of Chemistry, National Institute of Technology, Jamshedpur www.racse.in