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. 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. Some of the examples of our research directions are listed below.
Electrochemical CH4 Oxidation Reaction