Computational Study of Electrochemical Reduction of CO₂ on Supported Bimetallic Clusters

Electrochemical conversion of CO₂ into useful chemicals or fuels offers a route to sustainability, which is largely hampered by the relatively high overpotential and/or low selectivity. Supported subnanometer metal clusters, which have demonstrated unique electrocatalytic properties, provide a large composition and size space for optimization of these properties. In this study, we have screened electrochemical properties of bimetallic clusters on different defective graphene supports as possible catalysts for the electrochemical reduction of CO₂ using first-principles based approach. Trends in variation of the catalytic behavior with the composition, size of the cluster and the nature of the support are presented. Potential candidates for improved electrochemical performance are identified. The interesting interplay of the cluster and the support at the interface shed light on the variation in the electronic properties and chemical reactivity of the cluster.