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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.

ABSTRACT: 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 electroreduction into CO, whereas chemisorbed CO₂ reacting with adsorbed H into HCOO^- via the Langmuir-Hinshelwood mechanism is more facile to occur. The analyses of energetics suggest that the low overpotentials have a negligible influence on CO an

SUBMITTER: Ou L

PROVIDER: S-EPMC7288361 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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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.

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Dataset Information

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.

OmicsDI is part of the ELIXIR infrastructure

Tweets

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.