Electronic structure-guided design principles in molecular CO2 electrocatalysis

Abstract

The electrochemical reduction of carbon dioxide (CO2) has emerged as a promising strategy for sustainable fuel and chemical production, motivating rapid growth in both theoretical and experimental research. While heterogeneous catalysts have been the primary focus of recent studies, homogeneous molecular systems remain comparatively underexplored, particularly regarding mechanistic insights and structure-activity relationships. This minireview highlights recent advances in molecular CO2 electrocatalysis, emphasizing detailed electronic structure analyses that elucidate fundamental principles governing activity, selectivity, and efficiency. By bridging theoretical and experimental findings, we discuss how electronic structure considerations inform rational design strategies for next-generation molecular catalysts capable of addressing key challenges in CO2 conversion.