The Theoretical Electrocatalysis Group develops advanced computational methods that combine theoretical modelling, modern machine learning methods and atomistic simulation techniques to discover new materials for improving electrochemical reactions.

Our main focus is on modelling the interface between the electrode and the electrolyte, where reactions take place. We are currently working on improving the hydrogen evolution reaction (HER) in alkaline (non-acidic) conditions. By understanding and designing better local environments at the atomic level, we aim to make hydrogen production more efficient, which is key for clean energy technologies.

We are located at the Department of Chemical Engineering, Indian Institute of Technology Bombay. Publications from the group can be found here. If you are interested in joining the group please see here.