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Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles
Open accessAbstract
The 1T phase of transition-metal dichalcogenides (TMDs) has been demonstrated in recent experiments to display excellent catalytic activity for hydrogen evolution reaction (HER), but the catalytic mechanism has not been elucidated so far. Herein, using 1T MoS 2 as the prototypical TMD material, we studied the HER activity on its basal plane from periodic density functional theory (DFT) calculations. Compared to the nonreactive basal plane of 2H phase MoS 2, the catalytic activity of the basal plane of 1T phase MoS 2 mainly arises from its affinity for binding H at the surface S sites. Using the binding free energy (Δ G H ) of H as the descriptor, we found that the optimum evolution of H 2 will proceed at surface H coverage of 12.5% ∼ 25%. Within this coverage, we examined the reaction energy and barrier for the three elementary steps of the HER process. The Volmer step was found to be facile, whereas the subsequent Heyrovsky reaction is kinetically more favorable than the Tafel reaction. Our results suggest that at low overpotential, HER can take place readily on the basal plane of 1T MoS 2 via the Volmer–Heyrovsky mechanism. We further screened the dopants for the HER activity and found that substitutional doping of the Mo atom by metals such as Mn, Cr, Cu, Ni, and Fe can make 1T MoS 2 a better HER catalyst.
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Metadata
- Authors
- Tang, Q., & Jiang, D.-E.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-06-29
- Volume
- 6
- Issue
- 8
- Pages
- 4953-4961
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2461202500
- Cited by
- 865
- References
- 77
- FWCI
- 20.74
- Type
- journal article
- Language
- en
- Open access
- green
- Funders
- University of California, Riverside
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