Molecular understanding of the critical role of alkali metal cations in initiating CO2 electroreduction on Cu(100) surface

Zhang, Zhichao; Li, Hengyu; Shao, Yangfan; Gan, Lin; Kang, Feiyu; Duan, Wenhui; Hansen, Heine Anton; Li, Jia

doi:10.1038/s41467-024-44896-x

articleNature CommunicationsJan 19, 2024GOLD OA

Molecular understanding of the critical role of alkali metal cations in initiating CO2 electroreduction on Cu(100) surface

ZZZhichao Zhang HLHengyu Li YSYangfan Shao LGLin Gan FKFeiyu Kang

Tsinghua University · Tsinghua–Berkeley Shenzhen Institute · +3 more institutions

PubMed

Indexed incrossrefdoajpubmed

Abstract

Abstract Molecular understanding of the solid–liquid interface is challenging but essential to elucidate the role of the environment on the kinetics of electrochemical reactions. Alkali metal cations (M + ), as a vital component at the interface, are found to be necessary for the initiation of carbon dioxide reduction reaction (CO 2 RR) on coinage metals, and the activity and selectivity of CO 2 RR could be further enhanced with the cation changing from Li + to Cs + , while the underlying mechanisms are not well understood. Herein, using ab initio molecular dynamics simulations with explicit solvation and enhanced sampling methods, we systematically investigate the role of M + in CO 2 RR on Cu surface. A…

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Topics & keywords

Topics

Keywords

Alkali metal
Metal
Chemistry
Inorganic chemistry
Materials science
Metallurgy
Organic chemistry

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