Publication date: 15th December 2025
Alkaline water electrolysis is a promising route for sustainable hydrogen production, but the hydrogen evolution reaction (HER) under alkaline conditions is hindered by sluggish kinetics due to the additional water dissociation step. While NiFe-based materials have shown experimental potential as low-cost electrocatalysts, atomic-scale understanding of their active sites and mechanisms remains limited. Density functional theory (DFT) studies are thus crucial for uncovering the thermodynamic and electronic factors that govern the HER activity in alkaline media.
In this study, we perform DFT calculations to investigate the alkaline HER performance of three NiFe-based catalysts: NiFeP, NiFe2O4, and NiFeOx. Among them, NiFeP shows the most favorable hydrogen adsorption with a ΔGH* value closest to zero, indicating superior catalytic activity. We also identify a correlation between H2O adsorption energy and H adsorption energy, emphasizing the role of phosphides during water dissociation in alkaline HER.
Further analysis using d-band center and Bader charge calculations reveals that NiFeP offers an electronic environment well-suited for hydrogen binding. Unlike the oxide-based catalysts, phosphorus in NiFeP acts as a secondary active site for proton adsorption and enables the formation of highly active Fe–Ni bridge sites, which are key to its enhanced HER activity.
These findings offer valuable theoretical insights into the structure–activity relationship of NiFe-based catalysts and provide guidance for designing efficient and cost-effective materials for alkaline water electrolysis.
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