Computational screening of TMN4 based graphene-like BC6N for CO2 electroreduction to C1 hydrocarbon products

Fang Xu,Xiaohua Wang,Xin Liu,Chenyin Li,Guohong Fan,Hong Xu

Molecular Catalysis（2022）

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摘要

•Computational screening of TMN4(TM = Sc ∼ Zn) anchored on BC6N for CO2RR was firstly studied.•The detailed reaction pathway and mechanism for C1 products were analyzed.•TMN4@BC6N (TM = Co, Zn, Cr, Mn and Zn) were screened out with high performance.•Eb (*CO) and Eb (*OH) as key descriptors for electrocatalytic performance.•Electrocatalytic performance of active center can be modulated by charge of the coordination environment.

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关键词

CO2 electrocatalytic reduction reaction,Single-atom catalyst,Density functional theory,Electrocatalyst

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