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April 10, 2026Chemical Communications2 citations

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

ZMZishang MouJLJing‐yao Liu

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.

Abstract

Constant-potential DFT reveals distinct CO₂ reduction behavior onFe₃ 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...

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Cite This Study

Mou et al. (2026) studied this question.

synapsesocial.com/papers/69d896046c1944d70ce0729fhttps://doi.org/10.1039/d6cc01652a
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