Journal
NANO LETTERS
Volume 18, Issue 6, Pages 3943-3949Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.8b01335
Keywords
Janus TMDs; catalyst; HER; vacancy; strain free
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Funding
- U.S. National Science Foundation [EFMA-542879, CMMI-1363203, CBET-1235870]
- Directorate For Engineering [1363203] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys [1235870] Funding Source: National Science Foundation
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Significant efforts have been made in improving the hydrogen evolution reaction (HER) catalytic activity in transition metal dichalcogenides (TMDs), which are promising nonprecious catalysts. However, previous attempts have exploited possible solutions to activate the inert basal plane, with little improvement. Among them, the most successful modification requires a careful manipulation of vacancy concentration and strain simultaneously. To fully realize the promise of TMD catalysts for HER in an easier and more effective way, a new means in tuning the HER catalytic activity is needed. Herein, we propose exploiting the inherent structural asymmetry in the recently synthesized family of Janus TMDs as a new means to stimulate HER activity. We report a density functional theory (DFT) study of various Janus TMD monolayers as HER catalysts, and identify the WSSe system as a promising candidate, where the basal plane can be activated without large applied tensile strains and in the absence of significant density of vacancies. We predict that it is possible to realize a strain-free Janus TMD-based catalyst that can readily provide promising intrinsic HER catalytic performance. The calculated density of states and electronic structures reveal that the introduction of in-gap states and a shift in the Fermi level in hydrogen adsorbed systems due to Janus asymmetry is the origin of enhanced HER activity. Our results should pave the way to design high-performance and easy-accessible TMD-based HER catalysts.
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