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<p>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 (Δ<i>G</i><sub>H*</sub>), 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 (<i>E</i><sub>d</sub>) 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 Δ<i>G</i><sub>H*</sub>. As a result, the (NiZnMg)MoN catalyst exhibited outstanding HER performance with an overpotential of only 138 mV at 300 mA cm<sup>−2</sup>, 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.</p>

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(NiZnMg)MoN with optimized d-band center enables industrial-level hydrogen production

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月29日

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  • Xunlu Wang,
  • Huashuai Hu,
  • Minghui Yang,
  • J. Paul Attfield

摘要

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 (ΔGH*), 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 (Ed) 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 ΔGH*. 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.