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Open Access

ARTICLE

Studying the Electrocatalytic Hydrogen Evolution Reaction Performance of L10-NiM Intermetallic Compounds by DFT Calculation

Chun Wu1,2,3,4,*, Zhiqiang Ma2,3, Lina Dong2,3, Xuhui Wang2,3, Changsheng Lou1, Runqing Liu1,*, Wenli Pei4
1 Science and Technology Development Corporation, Shenyang Ligong University, Shenyang, China
2 Ordos Institute, Liaoning Technical University, Ordos, China
3 College of Materials Science and Engineering, Liaoning Technical University, Fuxin, China
4 Key Laboratory of Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang, China
* Corresponding Author: Chun Wu. Email: email; Runqing Liu. Email: email
(This article belongs to the Special Issue: Advances in Computational Materials Science: Focusing on Atomic-Scale Simulations and AI-Driven Innovations)

Computers, Materials & Continua https://doi.org/10.32604/cmc.2026.077864

Received 18 December 2025; Accepted 03 March 2026; Published online 16 March 2026

Abstract

The intermetallic compounds with modulated electronic structure can provide more catalytically active sites and enhance electrocatalytic performance. In this study, the first-principles calculation method has been employed to investigate the potential of L10-NiM (M = Mn, Fe, Co, Cu, Zn, Mo) intermetallic compounds for electrocatalytic hydrogen evolution reaction (HER). Firstly, the L10-NiM present a homogenized charge transfer environment, where the Bader charge difference on the catalyst surface is below 0.13 e, significantly mitigating the locally strong adsorption of adsorbates in Ni. Additionally, the L10-NiM also fine-tunes the antibonding orbital interactions with adsorbates, facilitating both water dissociation and proton reduction. Furthermore, the L10-NiCu exhibits better HER electrocatalytic activity, with a water dissociation energy barrier of 0.49 eV and a Gibbs free energy of hydrogen adsorption of −0.524 eV. A scaling relationship analysis reveals a good linear correlation between HER activity and adsorption descriptors across the investigated L10-NiM intermetallic compounds, providing a theoretical foundation for the development of low-cost catalysts.

Keywords

Intermetallic compound; L10-phase; Ni-based alloys; HER; first-principles calculations

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