Open Access

ARTICLE

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

Chun Wu^1,2,3,4,*, Zhiqiang Ma^2,3, Lina Dong^2,3, Xuhui Wang^2,3, Changsheng Lou¹, Runqing Liu^1,*, 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 Authors: Chun Wu. Email: ; Runqing Liu. 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 2026, 87(3), 28 https://doi.org/10.32604/cmc.2026.077864

Received 18 December 2025; Accepted 03 March 2026; Issue published 09 April 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

---