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Computational Catalysis for Clean Energy (ComCat) Laboratory


Our group is active in the area of Computational Catalyst Materials 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 reactions. 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.

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