Potential-Dependent Competitive Electroreduction of CO2 into CO and Formate on Cu(111) from an Improved H Coverage-Dependent Electrochemical Model with Explicit Solvent Effect

@article{Ou2020PotentialDependentCE,
  title={Potential-Dependent Competitive Electroreduction of CO2 into CO and Formate on Cu(111) from an Improved H Coverage-Dependent Electrochemical Model with Explicit Solvent Effect},
  author={Lihui Ou and Zixi He},
  journal={ACS Omega},
  year={2020},
  volume={5},
  pages={12735 - 12744}
}
An improved density functional theory-based H coverage-dependent electrochemical model with explicit solvent effect is proposed for Cu(111), which is used to identify potential-dependent initial competitive CO2 electroreduction pathways considering HER. We find that a chemisorbed CO2 molecule at the present electrode/aqueous interface can be spontaneously formed and the overpotentials can affect its coordination pattern. The Eley–Rideal mechanism may be more favorable during the initial CO2… 
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