Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies
Open accessAbstract
As a promising non-precious catalyst for the hydrogen evolution reaction (HER; refs ,,,,), molybdenum disulphide (MoS2) is known to contain active edge sites and an inert basal plane. Activating the MoS2 basal plane could further enhance its HER activity but is not often a strategy for doing so. Herein, we report the first activation and optimization of the basal plane of monolayer 2H-MoS2 for HER by introducing sulphur (S) vacancies and strain. Our theoretical and experimental results show that the S-vacancies are new catalytic sites in the basal plane, where gap states around the Fermi level allow hydrogen to bind directly to exposed Mo atoms. The hydrogen adsorption free energy (ΔGH) can be further manipulated by straining the surface with S-vacancies, which fine-tunes the catalytic activity. Proper combinations of S-vacancy and strain yield the optimal ΔGH = 0 eV, which allows us to achieve the highest intrinsic HER activity among molybdenum-sulphide-based catalysts.
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Parallel growth of MoS2 nanosheets along the surface brings stress bending due to the jagged-like morphology of Etched-SiCNWA at 50°C, which would enhance the electrocatalytic activity of S sites.
“parallel growth of MoS2 nanosheets along the surface (Fig. S7d) brings stress bending due to the jagged-like morphology of Etched-SiCNWA at 50 ◦C, which would enhance the electrocatalytic activity of S sites [41].”
From Defect-induced growth of MoS2 nanosheets on selectively etched SiC nanowires aerogel for efficient electrocatalytic hydrogen evolution (2025) · cites this paper as [41]
The paper reports that combining tensile strain with sulphur vacancies increases the hydrogen-evolution activity of monolayer MoS₂ (section labelled Abstract; page unavailable). It does not study MoS₂ grown on jagged etched SiC nanowires at 50 °C, and identifies strained sulphur-vacancy sites—not sulphur sites generally—as the active sites. (LLM, conf=0.86)
Experimental — accuracy not yet measuredThe basal planes of MoS2 are electrocatalytically inert.
“However, the basal planes of the MoS2 are electrocatalytically inert.13,14”
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- Authors
- Li, H., Tsai, C., Koh, A. L., Cai, L., Contryman, A. W., Fragapane, A. H., Zhao, J., Han, H. S., Manoharan, H. C., Abild-Pedersen, F., Nørskov, J. K., & Zheng, X.
- Affiliations
- Stanford University (US)
- SLAC National Accelerator Laboratory (US)
- Corresponding author
- Nørskov, Jens K.
- Zheng, Xiaolin
- ORCID
- Venue
- Nature Materials
- Published
- 2015-11-09
- Volume
- 15
- Issue
- 1
- Pages
- 48-53
- ISSN
- 1476-1122 (ISSN-L)
- 1476-4660
- OpenAlex
- W2220596051
- Cited by
- 2,529
- References
- 5
- Citations by year
- 2026: 136 · 2025: 150 · 2024: 204 · 2023: 246 · 2022: 275 · 2021: 290 · 2020: 298 · 2019: 304 · 2018: 306 · 2017: 219 · 2016: 99
- FWCI
- 61.58
- Type
- journal article
- Language
- en
- Update notices
- correction (2016-02-24)
- Open access
- green
- www.osti.gov
- Locations
- Nature Materials (publishedVersion)
- PubMed (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- U.S. Department of Energy (DESC0001060)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Materials Science › Materials Chemistry › 2D Materials and Applications
- Physical Sciences › Engineering › Mechanical Engineering › Catalysis and Hydrodesulfurization Studies
- Keywords
- MoS2, hydrogen evolution reaction, sulfur vacancies, strain engineering, basal plane activation, hydrogen adsorption free energy, non-noble metal catalysts, catalytic site, gap states
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