Computational studies for boosting nitrate electroreduction activity of Fe-N4-C Single-Atom catalyst via axial fifth ligand

Yu Huang,Chunmei Tang, Qianlin Li,Jiangfeng Gong

Applied Surface Science（2023）

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摘要

•The axial fifth ligands X (X = O, OH, F, Cl, Br, and I) enhance the eNO3RR-to-NH3 activity of Fe-N4-C significantly.•The catalytic activity is closely related to the NO3- and NO adsorption strength modulated by axial ligands.•The configurations of *NO3 and *NO are orbital-dependent.

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关键词

Electrocatalytic denitrification,Single-atom catalyst,Axial ligand,Ammonia,Density functional theory

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