Chun Wu1,2,3,4,*, Zhiqiang Ma2,3, Lina Dong2,3, Xuhui Wang2,3, Changsheng Lou1, Runqing Liu1,*, Wenli Pei4
CMC-Computers, Materials & Continua, Vol.87, No.3, 2026, DOI:10.32604/cmc.2026.077864
- 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 More >