A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction

Seung-Jae Shin, Hansol Choi, Stefan Ringe, Da Hye Won, Hyung-Suk Oh, Dong Hyun Kim, Taemin Lee, Dae-Hyun Nam, Hyungjun Kim () and Chang Hyuck Choi ()
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Seung-Jae Shin: Korea Advanced Institute of Science and Technology
Hansol Choi: Gwangju Institute of Science and Technology
Stefan Ringe: Korea University
Da Hye Won: Korea Institute of Science and Technology
Hyung-Suk Oh: Korea Institute of Science and Technology
Dong Hyun Kim: Pohang University of Science and Technology (POSTECH)
Taemin Lee: Daegu Gyeongbuk Institute of Science and Technology
Dae-Hyun Nam: Daegu Gyeongbuk Institute of Science and Technology
Hyungjun Kim: Korea Advanced Institute of Science and Technology
Chang Hyuck Choi: Pohang University of Science and Technology (POSTECH)

Nature Communications, 2022, vol. 13, issue 1, 1-10

Abstract: Abstract Electrocatalysis, whose reaction venue locates at the catalyst–electrolyte interface, is controlled by the electron transfer across the electric double layer, envisaging a mechanistic link between the electron transfer rate and the electric double layer structure. A fine example is in the CO2 reduction reaction, of which rate shows a strong dependence on the alkali metal cation (M+) identity, but there is yet to be a unified molecular picture for that. Using quantum-mechanics-based atom-scale simulation, we herein scrutinize the M+-coupling capability to possible intermediates, and establish H+- and M+-associated ET mechanisms for CH4 and CO/C2H4 formations, respectively. These theoretical scenarios are successfully underpinned by Nernstian shifts of polarization curves with the H+ or M+ concentrations and the first-order kinetics of CO/C2H4 formation on the electrode surface charge density. Our finding further rationalizes the merit of using Nafion-coated electrode for enhanced C2 production in terms of enhanced surface charge density.

Date: 2022
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DOI: 10.1038/s41467-022-33199-8

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