Electrochemical reduction of CO2 into CO on Cu(100): a new insight into the C–O bond breaking mechanism

Abstract

Using ab initio molecular dynamics simulations and an aqueous interfacial model with explicit water molecules, we firstly identified a new C–O bond breaking mechanism in the electrochemical conversion of CO₂ to CO on Cu(100) via proton–electron transfer, which is different from the traditional surface catalytic mechanism.