LAUSR

Abstract It is generally considered that the hydrogenation of CO2 is the critical bottleneck of the CO2 electroreduction. In this work, with the aid of density functional theory (DFT) calculations, the catalytic hydrogenation of CO2 molecules over Indium-doped SnP3 catalyst were systematically studied. Through doping with indium (In) atom, the energy barrier of CO2 protonation is reduced and OCHO* species could easily be generated. This is mainly due to the p orbital of In exhibits strong hybridization with the p orbital of O, indicating that there is a strong interaction between OCHO* and In-doped SnP3 catalyst. As a result, In-doped SnP3 possesses high-efficiency and high-selectivity for converting CO2 into HCOOH with a low limiting potential of −0.17 V. Our findings will offer theoretical guidance to CO2 electroreduction.