The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO2-to-CO conversion: A density functional theory study

Density functional calculations were used to characterize the mechanism of CO2-to-CO conversion metalloporphyrin-based catalysts. The results show that CO2 binding is the rate-determining step in the reaction cycle and the initial oxidation state of the metal centre has a significant influence on the energetics of the reaction pathway.