Authors
Jing Fang, Qingyan Li, Zilong Xie, Yuhang Yang, Haisen Liu, Bin Liu, Li Sun, Lei Gao, Jianchen Lu
Published in
Dalton transactions (Cambridge, England : 2003). Aug 10, 2026. Epub Aug 10, 2026.
Abstract
NiTe2 has emerged as a promising electrocatalyst for the hydrogen evolution reaction (HER), benefiting from the structural merits and high current density of two-dimensional layered materials and topological surface states. However, its overall HER activity is constrained by the inert nature of its basal plane and a suboptimal Gibbs free energy of hydrogen adsorption (ΔGH*). Here, a series of large-area, high-quality single-crystal NiSexTe2-x (x = 0-1) samples was successfully synthesized via a solid-state reaction method. All samples retained the crystal structure of NiTe2, with a systematic variation in lattice spacing observed as a function of increasing Se substitution concentration. Electrocatalytic characterization revealed a volcano-shaped trend in the HER activity with increasing Se substitution concentration, which initially enhanced and then diminished. Among the samples, NiSe0.7Te1.3 demonstrates optimal HER performance, delivering overpotentials as low as 410 mV in acidic electrolytes and 246 mV in theiralkaline counterparts at 10 mA cm-2, alongside excellent stability for over 90 hours. DFT calculations further revealed that an appropriate amount of Se substitution effectively optimizes the hydrogen adsorption free energy (ΔGH*), which significantly reduces the reaction barrier. This work establishes an effective doping strategy for developing stable, bifunctional HER electrocatalysts with characteristic single-crystal structures.
PMID:
42572915
Bibliographic data and abstract were imported from PubMed on 10 Aug 2026.
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