(NiZnMg)MoN with Optimized d-Band Center Enables Industrial-Level Hydrogen Production
Developing efficient hydrogen evolution reaction (HER) electrocatalysts based on earth-abundant elements is critical for advancing sustainable energy technologies. However, existing catalysts suffer from suboptimal Gibbs free energy for hydrogen adsorption (ΔG H*), resulting in significantly lower catalytic performance compared to platinum-based catalysts. In this study, a novel electronegativity modulation strategy was applied to enhance catalytic activity. Inspired by the d-band center (E d) theory, Zn and Mg were introduced into the catalyst system to regulate the electronic structure. The electronegativity difference induced strong local electronic interactions, which effectively tuned the d-band center of Ni active sites and optimized ΔG H*. As a result, the (NiZnMg)MoN catalyst exhibited outstanding HER performance with an overpotential of only 138 mV at 300 mA cm−2, surpassing commercial Pt/C catalysts. This study provides valuable insights into designing efficient doped electrocatalysts based on d-band tuning and electronegativity engineering. The findings offer a promising strategy to overcome performance limitations in HER electrocatalysis and accelerate the practical application of alkaline hydrogen production in sustainable energy systems.