We provide a complete and computationally detailed picture of the mechanism of the initial stages of the electrocatalytic reduction of CO2 in water catalysed by cobalt porphyrin complexes.
The pendant basic groups in a diiron complex acted as proton relay to ease the kinetic resistance in proton reduction and enhance proton-coupled electron transfer (PCET).
This study highlights the importance of proton coupled electron transfer (PCET) during electrochemical-driven water oxidation catalysis employing a copper complex.