Computational Catalysis Group

July 2023

• Anoop submits his thesis titled "First principles based design of ceria catalysts for propane oxidative dehydrogenation to propene". Hearty congratulations Anoop!!! 

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June 2023

• Dr. JJV visits the University of Sydney, Australia with colleagues from the department of Chemical Engineering for discussions and meetings under the Partnership Collaboration Awards grant. 

• Anoop's article on propane oxidative dehydrogenation on vanadia oligomers supported on bare and Ni doped ceria catalysts is accepted for publication in the Journal of Catalysis. Heaty congrats Anoop. 

• Ajin is selected for the prestigious IGSTC PhD Industrial Exposure Fellowship for a period of 6 months with BASF, Germany. Hearty congratulations Ajin. 

• Ajin presents a poster titled "Catalyst design aspects from first principles for selective glycerol hydrodeoxygenation to 1,3-propanediol" at the 27th International Symposium in Chemical Reaction Engineering (ISCRE 27) at Quebec city, Quebec, Canada.  

• Athira K K has been selected for a 4 month internship in Schlumberger India Technology Centre, Pune. Congrats Athira and best wishes !!!

• Anoop wins the first prize in the poster presentation at the Outreach Symposium on Molecular Simulations: Advances and Applications held at IIT Bombay on 2nd and 3rd of June 2023. Hearty Congratulations Anoop!!!

• Dr. JJV delivers an invited talk on "DFT based simulation approaches for catalyst design, mechanistic insights and bottom- up reaction engineering" at the Outreach Symposium on Molecular Simulations: Advances and Applications held at IIT Bombay on 2nd and 3rd of June 2023

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• May 2023

• Our review article on iterative multiscale modelling for catalyst structure determination and reactional kinetics analyses has been accepted for publication in iScience. Hearty congrats to Ajin, Anoop and Balaji for this comprehensive review article!!!

• Ashok Yacham has been selected for a 4 month internship in Schlumberger India Technology Centre, Pune. Congrats Ashok and best wishes !!! 

• Our work on hydrodeoxygenation of glycerol to 1,3-propanediol (PDO) on Pt-WOx catalyst has been published in the Journal of Catalysis. Heartiest congratulations to Ajin !!!

• Sahil, Shashank, Sundar defend their B.Tech Thesis. Hearty congratulations!!! Best wishes in future endeavors and graduate studies.

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April 2023

• Our work on methane partial oxidation to methanol on binuclear Fe-ZSM-5 catalyst with hydrogen peroxide oxidant in sulfolane solvent is published in Reaction Chemistry and Engineering. Heartiest congratulations to Sathya Sai and Pushkala!!!

• Our joint work with Sotacarbo SpA, Italy,  Prof. Niket Kaisare and Prof. Preeti Aghalayam from IITM on CO2 reduction to methanol on a multicomponent Cu/ZnOx/ZrOx/Al2O3 catalyst has been published in Applied Catalysis B: Environmental. Heartiest congratulations to C D Balaji and Ajay Koushik!!! 

 

February 2023

• Dr. Varghese with a team of 3 members from the Department of Chemical Engineering at IITM has received the USyd-IITM Partnership Collaboration Award to work on Carbon Capture and Recycling Technologies. This funding will help in initiating joint efforts between IITM and University of Sydney to develop carbon capture and utilization technologies. 

 

November 2022

• Athira K K has been selected for the prestigious Prime Ministers' Research Fellowship which is the highest fellowship for doctoral research in India. Heartiest congratulations Athira and best wishes!!! 

 

October 2022

• Ajin, Anoop, Ashok, Ashwajeet, Balaji, Pushkala, Sathya Sai, and Tamilmani attend the Conference on Advances in Catalysis  for Energy and Environment (CACEE -2022) in TIFR, Mumbai with all of them presenting posters. 

• Anoop wins the  Best poster presentation award for the work titled "Mechanistic Study on the Role of Lewis Base Addition and Vanadia Deposition on Ceria Based Catalysts for Oxidative Dehydrogenation of Propane". Hearty Congrats Anoop!!!

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September 2022

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• Gouri Nayanar joins the Department as a Project Associate. She will work on the oxidative dehydrogenation of light alkanes on metal oxide catalysts and will be working with Prof. Niket Kaisare and us. Welcome to the group and best wishes Gouri !!! 

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July 2022

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• Parvathy Chandran joins the group as a regular PhD student. Parvathy will work on "Understanding and developing metal carbide catalysts for oxidative dehydrogenation and hydrodeoxygenation reactions". Welcome to the group and best wishes!!!

• Sahil Halarnkar, Shashank Swaminathan and Sundar Raam join the group for their B.Tech Projects. Welcome to the group Sahil, Shashank and Sundar. Best wishes !!!

• Anoop's work on the oxidative dehydrogenation of propane on Ni doped ceria catalysts is accepted for publication in Journal of Catalysis. Hearty Congrats Anoop!!! In this work we identified the most stable surface termination of Ni-doped ceria nanorod catalyst under conditions relevant for ODH. We show how surface heterogeneity arising from Ni doping of ceria results in differences in activity across active sites. We also demonstrate surface hydroxylation as a means of enhancing propene selectivity during ODH. 

• We have a big contingent for the annual meeting of American Institute of Chemical Engineers (AIChE 2022) at Phoenix, Arizona, USA (November 2022). Jose, Ashwajeet and Anju have oral presentations while Dr. Tamilmani, Athira and Anoop have poster presentations. Congrats everyone!!!

• Jose Peter wins the Mico Bosch prize to the M.Tech student for the best project in Environmental Pollution, Smt.  D. L. Saraswati Memorial prize to the M. Tech student with best project in the area of Environmental Engineering and the Dr. K Subha Raju Memorial prize to the M.Tech student with the best academic record in Chemical Engineering. Heartiest congratulations Jose!!!

• Anju Patel completes her term as Project Associate in our group. Best wishes Anju for all your future endeavors. 

 

May 2022

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• C D Balaji has been selected for the International Immersion Experience (IIE) travel fellowship from the institute to visit Sotacarbo, Italy for 3 months. Hearty congrats Balaji !!!

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April 2022

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• Jose Peter M/S Chevron Products Company Prize for the highest CGPA in the first two semesters of MTech Chemical Engineering. Hearty congratulations Jose !!!

March 2022

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• Ajin wins prize in the  ‘Paper Presentation’ event at Chemplus 2022. Congrats Ajin.

• Dr. Tamilmani completes one year as Institute Post-Doctoral Fellow and her fellowship has been extended for another year. Congrats Tamilmani and best wishes. 

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February 2022

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• Ms. Athira upgraded from M.Tech Catalysis Technology to PhD in Chemical Engineering. Congrats Athira and best wishes for the PhD journey!!!

 

January 2022

 

• Mr. Ajin's work with Prof. Jayashree E. and team from Chennai Institute of Technology got published in the Journal of Molecular Structure. Congrats Ajin!!! (link to article) 

 

December 2021

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Computational Catalysis Group at the 26th International Symposium on Chemical Reaction Engineering Virtual annual meeting of American Institute of Chemical Engineers (ISCRE26) 2021

• Mr. Anoop presented a poster on the surface structure of Ni doped ceria catalyst and oxidative dehydrogenation of propane to propylene and combustion of propane on it. 

• Mr. Balaji presented a poster on the mechanistic details and the promotional effect of Zr in Cu/ZnOx/ZrOx/Al2O3 catalyst during carbon dioxide reduction to methanol 

• Ms. Pushkala and Ms. Sahithi presented a poster on the effects water and sulfolane solvents on methane conversion to methanol on ZrO2 supported single site Rh catalyst with H2O2 as oxidant. 

• Ms. Pushkala was awarded a Certificate of Merit for her poster presentation on "Solvent effects on methane conversion to methanol on single site Rh/ZrO2 and H2O2 as oxidant”, at the 26th International Symposium on Chemical Reaction Engineering (ISCRE 26) organized during 5-8 December 2021. Congrats Pushkala!!!

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Nov 2021

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Computational Catalysis Group at Virtual annual meeting of American Institute of Chemical Engineers (AIChE) 2021.

• Mr. Anoop presented a talk on the effect of hydroxyl coverage on Ni-doped ceria surface for enhancing propene selectivity on oxidative dehydrogenation of propane

• Mr. Ajin presented a talk on the impact of Bronsted acid strength on selective hydrodeoxygenation of glycerol to 1,3-propane diol on Pt-WOx catalyst. 

• Ms. Pushkala , Mr. Sathya and Sahithi  presented a talk on the solvent effects in determining product selectivity during partial oxidation on methane using hydrogen peroxide on atomically precise active sites on metal oxide and zeolite supported catalysts. 

• Mr. Ajay (student of Prof. Preeti Aghalayam) presented a poster on first principles microkinetic modeling of CO2 reduction to methanol on Cu/ZnOx/ZrOx catalyst for which the DFT calculations were performed by Mr. C D Balaji. 

• Dr. Varghese co-chaired a session on "Catalysis in Liquid Media"

 

• Mr. Sai Teja has completed his term as a project associate and has secured a PhD position in Clemson University, South Carolina, USA. He will be starting in January 2022. Congratulations and Best wishes Sai Teja. 

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Oct 2021

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• Our work with Dr. Nicholas Jose and team from the Cambridge Centre for Advanced Research and Education in Singapore (CARES) is published in the Journal of Physical Chemistry C. In this work, solvent mediated formation of specific self assembled nano-architectures in two dimensional metal organic frameworks (MOF) was demonstrated and captured using liquid transmission electron microscopy. Computational investigations offered an explanation on how different solvents directed the formation of those specific nanoarchitectures, in addition to predicting polytypism in the MOF. (link to the article)

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Aug 2021

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• Mr. Jugal Anil and Mr. Siddhant C Ranavare join the group for their B.Tech project. Welcome to the group and wishing both of you the best.  

• Mr. Ashok Yacham joins the Department of Chemical Engineering as a PhD student. Ashok will work with Prof. Tarak Patra and the group on CO2 capture and separation using MOFs. Welcome to the group and wishing you the best. 

 

July 2021

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• Dr. Ramesh, Mr. Ajin, Mr. Anoop, Mr. Balaji, Ms. Pushkala, Mr. Sathya Sai and Ms. Sahithi have their abstracts accepted for talks and poster at the AIChE Annual Meeting 2021. Congrats team !!!

• Ms. Anju Patel joins the Department of Chemical Engineering as a Project Associate. Anju will work with Prof. P Selvam, Prof. Niket Kaisare and the group on oxidative dehydrogenation of light alkanes. Welcome to the group and wishing you the best. 

 

June 2021

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• Ms. Sahithi Yamala and Mr. Akshay R Nath successfully defend their Dual Degree and M.Tech Thesis. Congrats Sahithi and Akshay!!! Wishing you both the very best in the stages ahead.  

• Rakshana from NIT Trichy joins the group for a virtual summer internship for a period of two months. Welcome Rakshana and wishing you the best.

 

May 2021

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• Ms. Athira K K and Mr. Jose Peter join the group for their M.Tech projects. 

  • Athira is co-guided with Prof. P Selvam and will work on the ‘MOF based catalysts for cycloaddition of CO2 and epoxides to form cyclic carbonates’.

  • Jose is co-guided with Prof. Niket S Kaisare and will work on ‘Kinetic modelling of catalytic reduction of CO2 to methanol’. Welcome Athira, Gopal and Jose and wishing you the best.

• Mr. Sumit Kumar from IIT Gandhinagar joins the group for a virtual summer internship for a period of two months. Welcome Sumit and wishing you the best.

• Mr. Sai Teja Nekkanti joins the Department of Chemical Engineering as a Project Associate. Sai Teja will work with Prof. Preeti Aghalayam and our group in developing ‘A novel method for onboard NOx utilization via deep oxidation’. Welcome Sai Teja and wishing you the best.

 

April 2021

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• Dr. Venkata Ramesh Babu Gurram leaves the group to take up the Research Officer position with Indian Oil Corporation Limited (IOCL) R&D Centre, Faridabad. Wishing you the best in the future Ramesh.

• Mr. Soham Roy joins the group as a doctoral student. He will work with Prof. Preeti Aghalayam and our group on “Catalytic Conversion of CO2 to Chemicals”. Welcome Soham to the group and wishing you the best.

• Dr. Jithin John Varghese, Dr. Niket Kaisare (CH) and Dr. P Selvam (CY) secure SUPRA funding from Science and Engineering Research Board for a project titled “Bridging the gap between surface science studies and catalytic reaction engineering for oxidative dehydrogenation of light alkanes”.  

• Dr. Preeti Aghalayam (CH) and Dr. Jithin John Varghese secure funding from Daimler India Commercial Vehicles Ltd for a project titled “A novel method for onboard NOx utilization via deep oxidation: Phase 1”

 

March 2021

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• Anoop wins the First Prize in ‘Paper Presentation’ event at Chemplus 2021. Congrats Anoop.

• Dr. Tamilmani Selvaraj joins the Department of Chemical Engineering as an Institute Post-doctoral Fellow. She will work with Prof. Preeti Aghalayam and our group in investigating the selective catalytic reduction of NOx on mesoporous SBA-15 based catalysts using DFT simulations. Welcome Tamilmani to the group and wishing you the best.

 

January 2021

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• Dr. Varghese and 12 other members of the Department of Chemical Engineering secure funding to establish the Carbon dioxide Capture, Utilization, and Storage (CCUS) Lab from the Ministry of Human Resources Development (MHRD) through the Institute of Eminence (IoE) scheme.