Articles & Issues
- Language
- English
- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received February 25, 2025
Revised June 21, 2025
Accepted July 9, 2025
Available online December 25, 2025
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Transition Metal‑Doped Mo‑Vacancy Defects at MoS2 Basal Plane for Enhanced Hydrogen Evolution Catalysis
https://doi.org/10.1007/s11814-025-00515-z
Abstract
In this work, we explored transition metal-doped Mo-vacancy defects in MoS2
for hydrogen evolution catalysis using DFT
calculations. We found that transition metals (V, Cr, Mn, Fe, Co, Ni) preferentially incorporate at Mo-vacancy sites, creating
electronically modified regions with enhanced catalytic properties. Early transition metals (V, Cr, Mn) establish near-optimal
hydrogen binding energies (0.18–0.23 eV) at adjacent sulfur sites, dramatically improving the otherwise inert basal plane.
Electronic structure analysis revealed a direct correlation between Bader charge distribution and hydrogen binding strength,
providing mechanistic insights. Additionally, our findings suggest potential bifunctional catalysis in alkaline media, where
neighboring sites perform complementary roles in water dissociation and hydrogen adsorption. These results offer new
strategies for designing efficient MoS₂-based electrocatalysts through strategic defect engineering.
