Theoretical research on efficient electrocatalysis of CO2 reduction reaction by borophene loaded transition metals

Electrocatalytic conversion of CO2 into chemical or fuel is regarded as a viable approach to attain energy conversion, chemical energy storage and carbon neutrality. Borophene exhibits great potential as an electrocatalyst owing to its exceptional physical and chemical attributes. β12-borophene incorporated transition metal (TM) as single atom catalysts (SACs) have been devised for the electrocatalysis of the carbon dioxide reduction reaction (CO2RR). Through the exploration of the most favorable CO2RR pathway and the comparison of Gibbs free energy (ΔG) during the potential determination step (PDS), the catalyst exhibiting remarkable catalytic activity for CO2RR are chosen. Wherein, the overpotential of Nb-β12 and Ru-β12 produce CO is only 0.02 and 0.03 V. The overpotential of Ru-β12 and Rh-β12 in generation of HCOOH product is only 0.03 and 0.06 V. Additionally, the catalytic performance of Rh-β12 in CO2 reduction to CH3OH and CH4 showcases exceptional performance, with overpotential of 0.65 and 0.79 V. Unexpectedly, the overpotential of Cd-β12 and Mo-β12 are 0.01 and 0.09 V for hydrogen evolution reaction (HER). The research offers invaluable insight for systematic designs and screening of catalysts for the electrochemical CO2RR.