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

Abstract

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 (∼0.13 V). Therefore, TM–PP monolayers are promising systems for experimental research on electrochemical catalysts for CO₂ reduction.