Our interest in catalysis usually spans from design of catalyst to identifying. the underlying working principles and strategies. Our theoretical studies are aimed at understanding how a catalyst works at the molecular level by identifying key intermediate Transition states and possible reaction pathways. We find different descriptors (d-band model, d-p or d-s band model), through which we identify the most stable reaction product through. kinetic and thermodynamic pathways.
1. Understanding the reactivity of Frustrated Lewis pairs for small molecule activation
2. Designing and understanding the reactivity of Novel catalysts for the CO2 reduction reaction.
3. Modelling heterogenous catalysts for water splitting reaction (ORR/OER/HER).
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