Computational screening of transition metal atom doped C3N as electrocatalysts for nitrogen fixation

Wei Song,Chensi Li,Pengfei Ma,Xiao Liu,Yongliang Guo,Meng Jia,Wei Zhang,Chaozheng He

Molecular Catalysis（2023）

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摘要

•The NRR catalyst based on TM atoms doped C3N is modeled using DFT calculations.•The electronic properties of C3N are regulated by doping TM atoms.•The effect of the type of doping atoms on the catalytic activity is investigated.•Fe@C3N is promising NRR catalyst with a limiting potential of –0.49 V.•The competitive HER could be inhibited for Fe@C3N.

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关键词

Nitrogen reduction reaction,Electrocatalysts,DFT calculations,Dope,C3N surface

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