Electrocatalytic reduction of CO2 by two-dimensional transition metal porphyrin sheets

Looking for highly stable and efficient electrocatalysts for CO2 reduction is quite crucial, but a big challenge in community. In this paper, the catalytic performance of the first transition metal series-porphyrin (TM-PP) monolayers as single atom catalysts for the electrochemical reduction of CO2 has been studied using density functional theory. The results show that the TM-PP monolayers have excellent catalytic stability and CO2 electrochemical reduction selectivity. The primary reduction product of Sc-PP, Mn-PP and Ni-PP is CO, the primary reduction product of Ti-PP and V-PP is CH4, and the primary reduction product of the other five monolayers is HCOOH. Ti-PP, V-PP, Ni-PP, and Cu-PP have an overpotential >0.7 V, while the overpotentials of the other monolayers are all less than 0.5 V. In particular, the overpotentials for Mn-PP and Co-PP are very low (approximate to 0.13 V). Therefore, TM-PP monolayers are promising systems for experimental research on electrochemical catalysts for CO2 reduction.