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.

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Rhodium-doped BNTs demonstrated excellent OER activity, while cobalt-doped BNTs exhibited the best catalytic activity toward the HER among 12 different transition metal-doped BNTs.