Constant-potential DFT insights into CO2 electroreduction on Fe3 and Cu3 clusters supported by N-doped graphene

Abstract

Constant-potential DFT reveals distinct CO₂ reduction behavior on Fe₃ and Cu₃ clusters supported on N-doped graphene. Fe₃@NG enables deep reduction toward CH₄ at mild cathodic bias, whereas Cu₃@NG remains limited by uphill *CO hydrogenation. This contrast originates from Fe-induced electronic modulation that promotes CO₂-derived intermediate activation.