Metal-Doped Two-Dimensional Borophene Nanosheets for the Carbon Dioxide Electrochemical Reduction Reaction

Electrochemical reduction of carbon dioxide into hydrocarbons can promote the carbon dioxide utilization and decrease the greenhouse effect. In this work, the electrochemical reduction of carbon dioxide on metal-doped α-borophene nanosheets was studied based on density functional theory. Our results show that the reduction of carbon dioxide on different metal-doped α-borophene nanosheets proceeds through different preferred pathway. The free energies of the rate-determining step increase in the order of Co- = Fe- < Pd- < Pt- < Ni- < Rh- < Ru- < Ir- < Os-doped α-borophene. A nearly linear relationship was observed between the reaction free energies of the rate-determining step and the adsorption energies of carbon dioxide on metal-doped α-borophene nanosheets. Furthermore, the reduction of carbon dioxide was energetically more favorable than the hydrogen evolution reaction on Co- and Pd-doped α-borophene nanosheets.