S. Dutta

Machine-Learning-Assisted First-Principles Approach for the Electrochemical Reduction of CO2 on Single-Atom Catalysts

Molecular design of an active electrocatalyst can determine the primary product. Precise selection of the active metal center influences the adsorption of reactants, intermediates, and product selectivity and ultimately affects the efficiency of the process. Here, we predict a potent catalyst, namely, Fe@C6N6, with e...