CO2 reduction performance of Cu/Er supported on N-doped graphene: A first principles study

Yaning Zhang,Wenhai Xu,Anuj Kumar,Hao Sun, Aiqing Cao,Zhuang Zhang,Zheheng Jiang,Zuoyin Yang,Juncai Dong,Yaping Li

Molecular Catalysis（2023）

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摘要

•The mechanism CO2RR on Cu-Er diatomic catalysts system were investigated.•The minimum overpotential for CO2RR to CO was 0.28 V on CuErNC-I (Er site) model.•The minimum overpotential for CO2RR to CH3OH was 0.81 V on CuErNC-I (Cu site).•Cu-Er diatomic catalysts exhibited the relatively richer electronic structure and better catalytic performance for CO2RR to C1 product than Cu or Er single atom catalysts.

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关键词

N-doped graphene,First principles,Carbon dioxide reduction,Diatomic catalysis

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