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Vol. 17 (2025)

Boosting Oxygen Evolution Reaction Performance on NiFe-Based Catalysts Through d-Orbital Hybridization

https://doi.org/10.1007/s40820-024-01528-9
Xing Wang
State Key Laboratory of New Textile Materials and Advanced Processing Technology, Key Laboratory of New Textile Materials and Applications of Hubei Province, School of Materials Science and Engineering, Wuhan Textile University, Wuhan 430200, People’s Republic of China
Wei Pi
State Key Laboratory of New Textile Materials and Advanced Processing Technology, Key Laboratory of New Textile Materials and Applications of Hubei Province, School of Materials Science and Engineering, Wuhan Textile University, Wuhan 430200, People’s Republic of China
Sheng Hu
State Key Laboratory of New Textile Materials and Advanced Processing Technology, Key Laboratory of New Textile Materials and Applications of Hubei Province, School of Materials Science and Engineering, Wuhan Textile University, Wuhan 430200, People’s Republic of China
Haifeng Bao
State Key Laboratory of New Textile Materials and Advanced Processing Technology, Key Laboratory of New Textile Materials and Applications of Hubei Province, School of Materials Science and Engineering, Wuhan Textile University, Wuhan 430200, People’s Republic of China
Na Yao
State Key Laboratory of New Textile Materials and Advanced Processing Technology, Key Laboratory of New Textile Materials and Applications of Hubei Province, School of Materials Science and Engineering, Wuhan Textile University, Wuhan 430200, People’s Republic of China
Wei. Luo
College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, People’s Republic of China

Corresponding Author: Wei. Luo

wluo@whu.edu.cn

Nano-Micro Letters, Vol. 17 (2025), Article Number: 11

Abstract

Anion-exchange membrane water electrolyzers (AEMWEs) for green hydrogen production have received intensive attention due to their feasibility of using earth-abundant NiFe-based catalysts. By introducing a third metal into NiFe-based catalysts to construct asymmetrical M-NiFe units, the d-orbital and electronic structures can be adjusted, which is an important strategy to achieve sufficient oxygen evolution reaction (OER) performance in AEMWEs. Herein, the ternary NiFeM (M: La, Mo) catalysts featured with distinct M-NiFe units and varying d-orbitals are reported in this work. Experimental and theoretical calculation results reveal that the doping of La leads to optimized hybridization between d orbital in NiFeM and 2p in oxygen, resulting in enhanced adsorption strength of oxygen intermediates, and reduced rate-determining step energy barrier, which is responsible for the enhanced OER performance. More critically, the obtained NiFeLa catalyst only requires 1.58 V to reach 1 A cm−2 in an anion exchange membrane electrolyzer and demonstrates excellent long-term stability of up to 600 h.


Highlights:
1 The NiFeLa catalyst with 3d-5d orbital coupling exhibits remarkable oxygen evolution reaction (OER) activity and stability, enabling an anion-exchange membrane water electrolyzers device to achieve a cell voltage of only 1.58 V at 1 A cm−2 as well as long-term stability over 600 h.
2 The introduction of La disrupts the symmetry of Ni-Fe units and optimize d band center, which affects the d-p orbital hybridization between the metal sites on the surface of the catalyst and oxygen-containing intermediates during the OER process.
3 The 5d-introduced NiFeLa has enhanced adsorption strength of oxygen intermediates, which can reduce the rate-determining step energy barrier and prevent catalyst dissolution.

Keywords

NiFe-based catalysts d-orbital coupling Oxygen evolution reaction Anion exchange membrane electrolyzer
Wang, Xing, Wei Pi, Sheng Hu, Haifeng Bao, Na Yao, and Wei. Luo. 2024. “Boosting Oxygen Evolution Reaction Performance on NiFe-Based Catalysts Through D-Orbital Hybridization”. Nano-Micro Letters 17 (September):11. https://doi.org/10.1007/s40820-024-01528-9.
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