Theoretically developing the iron salophen-based organic framework for electrocatalytic nitrate reduction and revealing the origin of higher activity versus Fe−N4−C

Yu Huang,Chunmei Tang, Qianlin Li,Jiangfeng Gong

MOLECULAR CATALYSIS（2023）

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摘要

•The Fe-salophen unit powers eNO3RR-to-NH3 well comparing with Fe−N4−C.•The extra carbonyl oxygens boost better electrocatalytic properties.•Small energy gap between dz2 and dxz/yz accounts for the better properties.

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关键词

Electrocatalytic denitrification,Ammonia,Iron salophen,Single-atom catalyst,DFT

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