Research

Computational Catalysis for Clean Energy Transformation:

Our group is active in the area of Computational Catalyst Material Design for applications in clean energy technologies such as fuel cells, electrolyzers and batteries. We design catalysts from first principles by modeling reactions in-silico for a range of electrochemical reaction shown below. Our advanced computational tools allow us to identify Catalyst Genome, i.e., the metrics that define functional properties of a nanocatalyst at the atomic scale.