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Earth-abundant CoMnFeSi Heusler alloy as a promising catalyst for the hydrogen evolution reaction
Bilal Aladerah1,2, Mais Alkhazaleh1, Abdalla Obeidat3
1Department of Physics, Jordan University of Science and Technology, Irbid, 22110, Jordan.
Abstract:
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 ([Formula: see text]) 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 [Formula: see text] 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 [Formula: see text] 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.
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