Constant-Potential DFT Insights into CO₂ Electroreduction on Fe3 and Cu3 Clusters Supported by N-Doped Graphene

Key Points

• This research aims to investigate the electroreduction of CO₂ on Fe₃ and Cu₃ clusters supported by N-doped graphene.
• Utilized constant-potential density functional theory (DFT) for simulations.
• Analyzed CO₂ reduction behaviors of Fe₃ and Cu₃ clusters.
• Compared electroreduction efficiencies at mild cathodic biases.
• Fe₃@NG cluster shows enhanced ability to reduce CO₂ to CH₄ at mild cathodic bias.
• Cu₃@NG cluster exhibits limited electroreduction capabilities, unable to produce similar products.