On the importance of the electric double layer structure in aqueous electrocatalysis

Seung-Jae Shin, Dong Hyun Kim, Geunsu Bae, Stefan Ringe, Hansol Choi, Hyung-Kyu Lim, Chang Hyuck Choi () and Hyungjun Kim ()
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Seung-Jae Shin: Korea Advanced Institute of Science and Technology
Dong Hyun Kim: Gwangju Institute of Science and Technology
Geunsu Bae: Gwangju Institute of Science and Technology
Stefan Ringe: Daegu Gyeongbuk Institute of Science and Technology
Hansol Choi: Gwangju Institute of Science and Technology
Hyung-Kyu Lim: Kangwon National University
Chang Hyuck Choi: Gwangju Institute of Science and Technology
Hyungjun Kim: Korea Advanced Institute of Science and Technology

Nature Communications, 2022, vol. 13, issue 1, 1-8

Abstract: Abstract To design electrochemical interfaces for efficient electric-chemical energy interconversion, it is critical to reveal the electric double layer (EDL) structure and relate it with electrochemical activity; nonetheless, this has been a long-standing challenge. Of particular, no molecular-level theories have fully explained the characteristic two peaks arising in the potential-dependence of the EDL capacitance, which is sensitively dependent on the EDL structure. We herein demonstrate that our first-principles-based molecular simulation reproduces the experimental capacitance peaks. The origin of two peaks emerging at anodic and cathodic potentials is unveiled to be an electrosorption of ions and a structural phase transition, respectively. We further find a cation complexation gradually modifies the EDL structure and the field strength, which linearly scales the carbon dioxide reduction activity. This study deciphers the complex structural response of the EDL and highlights its catalytic importance, which bridges the mechanistic gap between the EDL structure and electrocatalysis.

Date: 2022
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DOI: 10.1038/s41467-021-27909-x

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