Interfacial role of Ionic liquids in CO2 electrocatalytic Reduction: A mechanistic investigation

Shuai Guo,Yawei Liu,Yanlei Wang,Kun Dong,Xiangping Zhang,Suojiang Zhang

Chemical Engineering Journal（2023）

引用 1|浏览26

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摘要

Density functional theory calculations show [Emim]+ cation can reduce the energy barrier of the transition state (Ts) and stabilize the intermediate (*COOH).

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关键词

Ionic liquids,CO2 electrocatalytic reduction reaction,Density functional theory,Transition state,Hydrogen bond,Molecular dynamics simulations

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