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<p>The development of cost-effective and efficient catalysts for the hydrogen evolution reaction (HER) is essential for sustainable hydrogen production. In this work, first-principles density functional theory (DFT) calculations were employed to investigate the electronic, surface stability, and HER catalytic properties of the earth-abundant quaternary Heusler alloy CoMnFeSi. Surface energy calculations show that the CoFe-terminated (011) surface is the most thermodynamically stable surface, with a surface energy of 0.95 eV/Å<sup>2</sup> for the four-layer slab model. Hydrogen adsorption calculations reveal that the Fe site on this surface provides the most favorable adsorption environment, with a Gibbs free energy of hydrogen adsorption (<InlineEquation ID="IEq1"><EquationSource Format="TEX">\(\Delta {G}_{{H}^{*}}\)</EquationSource></InlineEquation>) of − 0.05 eV, which is close to the thermoneutral value required for efficient HER catalysis. In contrast, the Co and Mn sites exhibit less favorable hydrogen adsorption, with <InlineEquation ID="IEq2"><EquationSource Format="TEX">\(\Delta {G}_{{H}^{*}}\)</EquationSource></InlineEquation> values of − 0.34 eV and + 1.44 eV, respectively. Orbital-resolved projected density of states analysis further shows that hybridization between the H 1s state and Fe <InlineEquation ID="IEq3"><EquationSource Format="TEX">\({d}_{{z}^{2}}\)</EquationSource></InlineEquation>​ state contributes to stabilizing the adsorbed hydrogen intermediate. These results indicate that CoMnFeSi combines earth-abundant composition, favorable surface stability, conductive electronic character, and near-optimal hydrogen adsorption, making it a promising candidate for HER catalysis.</p>

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Earth-abundant CoMnFeSi Heusler alloy as a promising catalyst for the hydrogen evolution reaction

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月27日

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  • Bilal Aladerah,
  • Mais Alkhazaleh,
  • Abdalla Obeidat

摘要

The development of cost-effective and efficient catalysts for the hydrogen evolution reaction (HER) is essential for sustainable hydrogen production. In this work, first-principles density functional theory (DFT) calculations were employed to investigate the electronic, surface stability, and HER catalytic properties of the earth-abundant quaternary Heusler alloy CoMnFeSi. Surface energy calculations show that the CoFe-terminated (011) surface is the most thermodynamically stable surface, with a surface energy of 0.95 eV/Å2 for the four-layer slab model. Hydrogen adsorption calculations reveal that the Fe site on this surface provides the most favorable adsorption environment, with a Gibbs free energy of hydrogen adsorption (\(\Delta {G}_{{H}^{*}}\)) of − 0.05 eV, which is close to the thermoneutral value required for efficient HER catalysis. In contrast, the Co and Mn sites exhibit less favorable hydrogen adsorption, with \(\Delta {G}_{{H}^{*}}\) values of − 0.34 eV and + 1.44 eV, respectively. Orbital-resolved projected density of states analysis further shows that hybridization between the H 1s state and Fe \({d}_{{z}^{2}}\)​ state contributes to stabilizing the adsorbed hydrogen intermediate. These results indicate that CoMnFeSi combines earth-abundant composition, favorable surface stability, conductive electronic character, and near-optimal hydrogen adsorption, making it a promising candidate for HER catalysis.