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Chemical Communications

Synergistic enhancement of bilayer NiOOH catalytic activity for oxygen evolution reaction via interface and Fe doping: insights from first-principles calculations

Xing-Chen Ding,a   Jia-Hang Cai,a   Rui Tan,a   Xing-Xing Jiang,a   Jie-Yao Tan,a   Qi Hu,b   Zhen-Kun Tang ORCID logo *a  and  Li-Min Liu ORCID logo *b  

* Corresponding authors

a Key Laboratory of Micro-nano Energy Materials and Application Technologies, University of Hunan Province & College of Physics and Electronics Engineering, Hengyang Normal University, Hengyang 421002, China
E-mail: zktang@hynu.edu.cn

b School of Physics, Beihang University, Beijing 100191, China
E-mail: liminliu@buaa.edu.cn

Abstract

The catalytic properties of Fe-doped bilayer NiOOH were studied. Bilayer NiOOH exhibits a lower OER overpotential than its monolayer. Besides, Fe-doped bilayer NiOOH can further reduce the OER overpotential to 0.24 V. The upward shift in Ni-3d spin-up orbitals reduces the adsorption energy of intermediates and enhances the OER catalytic activity.

Graphical abstract: Synergistic enhancement of bilayer NiOOH catalytic activity for oxygen evolution reaction via interface and Fe doping: insights from first-principles calculations

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Article information

DOI
https://doi.org/10.1039/D6CC00879H
Article type
Communication
Submitted
09 Feb 2026
Accepted
15 Apr 2026
First published
16 Apr 2026

Chem. Commun., 2026, Advance Article

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Synergistic enhancement of bilayer NiOOH catalytic activity for oxygen evolution reaction via interface and Fe doping: insights from first-principles calculations

X. Ding, J. Cai, R. Tan, X. Jiang, J. Tan, Qi Hu, Z. Tang and L. Liu, Chem. Commun., 2026, Advance Article , DOI: 10.1039/D6CC00879H

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