In our recent publication,1 we demonstrate the absence of CO2 electroreduction on copper, gold, and silver electrodes without alkali metal cations in solution through unequivocal experimental evidence. Additionally, we propose a mechanism for CO2 electroreduction in which the metal cation is key to stabilizing CO2 adsorption, thus enabling its activation and reduction. This last finding is supported by ab initio molecular dynamics (AIMD) simulations on Au/solvent/cation/CO2 supercells. In their Matters Arising, Le and Rahman point out a constraint included in our computational setup, suggesting that it may affect our main conclusions. We here confirm that, although our computational framework was minimal, it is robust enough to support the proposed mechanism and thus our main conclusions.
Reply to: On the role of metal cations in CO2 electrocatalytic reduction
Nat. Catal. 2022, 979–981, DOI: 10.1038/s41929-022-00877-1.