Citation: Yanan Zhou, Li Sheng, Lanlan Chen, Wenhua Zhang, Jinlong Yang. Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions[J]. Chinese Chemical Letters, ;2025, 36(1): 109588. doi: 10.1016/j.cclet.2024.109588 shu

Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions

Yanan Zhou ^{a, *,} ,
Li Sheng ^b ,
Lanlan Chen ^c ,
Wenhua Zhang ^{c, *,} ,
Jinlong Yang ^{d, *,}

a.
School of Material Science and Chemical Engineering, Institute of Mass Spectrometry, Ningbo University, Ningbo 315211, China
b.
Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China
c.
Department of Material Science and Engineering, University of Science and Technology of China, Hefei 230026, China
d.
Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion and Synergetic Innovation Centre of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China

zhouyanan@nbu.edu.cn

whhzhang@ustc.edu.cn

jlyang@ustc.edu.cn

Received Date: 21 December 2023
Revised Date: 16 January 2024
Accepted Date: 29 January 2024
Available Online: 3 February 2024

Figures(3)

Designing highly active electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution and reduction reactions (OER and ORR) is pivotal to renewable energy technology. Herein, based on density functional theory (DFT) calculations, we systematically investigate the catalytic activity of iron-nitrogen-carbon based covalent organic frameworks (COF) monolayers with axially coordinated ligands (denotes as FeN₄-X@COF, X refers to axial ligand, X = -SCN, -I, -H, -SH, -NO₂, -Br, -ClO, -Cl, -HCO₃, -NO, -ClO₂, -OH, -CN and -F). The calculated results demonstrate that all the catalysts possess good thermodynamic and electrochemical stabilities. The different ligands axially ligated to the Fe active center could induce changes in the charge of the Fe center, which further regulates the interaction strength between intermediates and catalysts that governs the catalytic activity. Importantly, FeN₄-SH@COF and FeN₄OH@COF are efficient bifunctional catalysts for HER and OER, FeN₄OH@COF and FeN₄-I@COF are promising bifunctional catalysts for OER and ORR. These findings not only reveal promising bifunctional HER/OER and OER/ORR catalysts but also provide theoretical guidance for designing optimum iron-nitrogen-carbon based catalysts.
- Axial coordinated ligands,
- DFT calculation,
- Hydrogen evolution reaction,
- Oxygen evolution reaction,
- Oxygen reduction reaction
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