Before joining Aarhus University, I pursued my PhD in Computational Chemistry at the University of Oslo, Norway in the research group of Dr. Ainara Nova. During this time, I studied reaction mechanisms for electrocatalytic reduction of CO2 using DFT and molecular dynamic simulations. I have also worked with Zeolites and Metal-Organic Frameworks as part of my research visits to Topsøe and Stockholm University, respectively using periodic DFT and microkinetic modelling. I got my MSc degree in Chemistry from the Indian Institute of Technology, Roorkee, India.
My current research in InterCat is focused on the theoretical investigation of active solid surfaces like oxide catalysts for the hydrogenation of CO2 to methanol. It uses machine learning for the screening of different catalysts to identify promising ones for the chemical reactions under study, along with focusing on the energetic parameters that are critical for determining their reactivity or selectivity to desired products. These parameters will then be further refined by DFT calculations to arrive at microkinetic models with sufficient predictive power for guiding experimental efforts on catalyst development.
