The energetics of electron and proton transfer to CO2 in aqueous solution

Xiao-Hui Yang, Angel Cuesta Ciscar* (Corresponding Author), Jun Cheng* (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)
20 Downloads (Pure)


The electrocatalytic reduction of CO2 is considered an effective method to reduce CO2 emissions and achieve electrical/chemical energy conversion. It is crucial to determine the reaction mechanism so that the key reaction intermediates can be targeted and the overpotential lowered. The process involves the interaction with the electrode surface and with species, including the solvent, at the electrode-electrolyte interface, and it is therefore not easy to separate catalytic contributions of the electrode from those of the electrolyte. We have used density functional theory-based molecular dynamics to calculate the Gibbs free energy of the proton and electron transfer reactions corresponding to each step in the electroreduction of CO2 to HCOOH in aqueous media. The results show thermodynamic pathways consistent with the mechanism proposed by Hori. Since electrodes are not included in this work, differences between the calculated results and the experimental observations can help determine the catalytic contribution of the electrode surface.
Original languageEnglish
Article number22035-22044
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number38
Early online date21 Sept 2021
Publication statusPublished - 14 Oct 2021

Bibliographical note

We are grateful for funding support from the National Natural Science Foundation of China (Grants Nos 21861132015, 21991151, 21991150, 22021001 and 91745103). The support of the Leverhulme Trust (RPG-2015-0400) is gratefully acknowledged


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