@Article{cmc.2026.077864,
AUTHOR = {Chun Wu, Zhiqiang Ma, Lina Dong, Xuhui Wang, Changsheng Lou, Runqing Liu, Wenli Pei},
TITLE = {Studying the Electrocatalytic Hydrogen Evolution Reaction Performance of <i>L</i>1<sub>0</sub>-NiM Intermetallic Compounds by DFT Calculation},
JOURNAL = {Computers, Materials \& Continua},
VOLUME = {87},
YEAR = {2026},
NUMBER = {3},
PAGES = {--},
URL = {http://www.techscience.com/cmc/v87n3/66980},
ISSN = {1546-2226},
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 <i>L</i>1<sub>0</sub>-NiM (M = Mn, Fe, Co, Cu, Zn, Mo) intermetallic compounds for electrocatalytic hydrogen evolution reaction (HER). Firstly, the <i>L</i>1<sub>0</sub>-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 <i>L</i>1<sub>0</sub>-NiM also fine-tunes the antibonding orbital interactions with adsorbates, facilitating both water dissociation and proton reduction. Furthermore, the <i>L</i>1<sub>0</sub>-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 <i>L</i>1<sub>0</sub>-NiM intermetallic compounds, providing a theoretical foundation for the development of low-cost catalysts.},
DOI = {10.32604/cmc.2026.077864}
}