@article{Wu2026, 
author = {Chun Wu and Zhiqiang Ma and Lina Dong and Xuhui Wang and Changsheng Lou and Runqing Liu and Wenli Pei},
title = {Studying the Electrocatalytic Hydrogen Evolution Reaction Performance of L10-NiM Intermetallic Compounds by DFT Calculation},
year = {2026},
journal = {Computers, Materials & Continua},
volume = {87},
number = {3},
keywords = {Intermetallic compound, L10-phase, Ni-based alloys, HER, first-principles calculations},
url = {https://www.sciopen.com/article/10.32604/cmc.2026.077864},
doi = {10.32604/cmc.2026.077864},
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.}
}