LAUSR

Abstract In search of high efficient catalysts for the electrochemical reduction of carbon dioxide is of critical importance to convert CO2 into valuable fuels and chemicals. Herein, the CO2 reduction reaction (CO2RR) paths on two dimensional (2D) M3(hexaiminotriphenylezne)2 (M3(HITP)2, M = Fe, Co, Ni, Ru, Rh, and Pd) metal organic frameworks (MOFs) are calculated by means of density functional theory (DFT). The results reveal that the reaction activity of CO2RR depends on the central metal atom of M3(HITP)2 catalyst. Due to the small overpotentials of 0.67 and 0.46 V, Co3(HITP)2 and Rh3(HITP)2 exhibit superior catalytic activity towards CO2 reduction in which the CH3OH is the favorable product. The present work might provide a new strategy to design high efficient electrocatalysts for CO2RR.