Co2P nanorods with exposure of high-index facets for efficient photochemical reduction of CO2 by promoting the directional transfer of electrons

Herein, Co2P nanorods (NRs) with exposure to high-index facets (HIFs) were prepared by a special assembly-calcination method using thioacetamide (TAA) as a structure-directing reagent. The analysis of adsorption energies of S atoms on different facets as well as the surface energies of Co2P indicate that the HIFs become more stable after adsorbing S atoms. With rich unsaturated sites on HIFs, the photochemical reduction rate of CO2 over Co2P NRs is 14.5 mmol h−1 g−1 for the production of CO within 3 h. The analysis of electron transfer, bond lengths, bond angles and adsorption energies indicate that the CO2 molecules are more easily adsorbed and activated on the HIFs. The free energy calculations and d band theory demonstrate that the HIFs are conducive to reducing the formation energy barriers as well as improving the stability of the intermediate *COOH, then enhancing the catalytic performance of CO2 reduction.