Kinetic Understanding of Catalytic Selectivity and Product Distribution of Electrochemical Carbon Dioxide Reduction Reaction.

Content Provider	Europe PMC
Author	Su, Dai-Jian Xiang, Shi-Qin Gao, Shu-Ting Jiang, Yimin Liu, Xiaohong Zhang, Wei Zhao, Liu-Bin Tian, Zhong-Qun
Copyright Year	2023
Abstract	CO2 can be electrochemically reduced to differentproductsdepending on the nature of catalysts. In this work, we report comprehensivekinetic studies on catalytic selectivity and product distributionof the CO2 reduction reaction on various metal surfaces.The influences on reaction kinetics can be clearly analyzed from thevariation of reaction driving force (binding energy difference) andreaction resistance (reorganization energy). Moreover, the CO2RR product distributions are further affected by externalfactors such as electrode potential and solution pH. A potential-mediatedmechanism is found to determine the competing two-electron reductionproducts of CO2 that shifts from thermodynamics-controlledproduct formic acid at less negative electrode potentials to kinetic-controlledproduct CO at more negative electrode potentials. Based on detailedkinetic simulations, a three-parameter descriptor is applied to identifythe catalytic selectivity of CO, formate, hydrocarbons/alcohols, aswell as side product H2. The present kinetic study notonly well explains the catalytic selectivity and product distributionof experimental results but also provides a fast way for catalystscreening.
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Journal	JACS Au
Volume Number	3
DOI	10.1021/jacsau.3c00002
PubMed Central reference number	PMC10052237
Issue Number	3
PubMed reference number	37006754
e-ISSN	26913704
Language	English
Publisher	American Chemical Society
Publisher Date	2023-03-02
Access Restriction	Open
Rights License	Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). © 2023 The Authors. Published by American Chemical Society
Subject Keyword	electrocatalysis CO2 reduction reaction density functional theory reaction kinetics reaction mechanism
Content Type	Text
Resource Type	Article
Subject	Chemistry Physical and Theoretical Chemistry Analytical Chemistry Organic Chemistry