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

Xing Chen Ding; Jia Hang Cai; Rui Tan; Xing Xing Jiang; Jie Yao Tan; Hu Qi Hu; Zhen Kun Tang; Li Min Liu

doi:10.1039/d6cc00879h

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

Xing Chen Ding
, Jia Hang Cai
, Rui Tan
, Xing Xing Jiang
, Jie Yao Tan
, Hu Qi Hu
, Zhen Kun Tang^*
, Li Min Liu^*

^*此作品的通讯作者

物理学院

Hunan Institute of Technology
Beihang University

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

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.

源语言	英语
期刊	Chemical Communications
DOI	https://doi.org/10.1039/d6cc00879h
出版状态	已接受/待刊 - 2026

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10.1039/d6cc00879h

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

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.",

author = "Ding, \{Xing Chen\} and Cai, \{Jia Hang\} and Rui Tan and Jiang, \{Xing Xing\} and Tan, \{Jie Yao\} and \{Qi Hu\}, Hu and Tang, \{Zhen Kun\} and Liu, \{Li Min\}",

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year = "2026",

doi = "10.1039/d6cc00879h",

language = "英语",

journal = "Chemical Communications",

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T1 - Synergistic enhancement of bilayer NiOOH catalytic activity for oxygen evolution reaction via interface and Fe doping

T2 - insights from first-principles calculations

AU - Ding, Xing Chen

AU - Cai, Jia Hang

AU - Tan, Rui

AU - Jiang, Xing Xing

AU - Tan, Jie Yao

AU - Qi Hu, Hu

AU - Tang, Zhen Kun

AU - Liu, Li Min

PY - 2026

Y1 - 2026

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/105037838157

U2 - 10.1039/d6cc00879h

DO - 10.1039/d6cc00879h

M3 - 文章

AN - SCOPUS:105037838157

SN - 1359-7345

JO - Chemical Communications

JF - Chemical Communications

ER -

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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