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Single-Atom Vacancy Defect to Trigger High-Efficiency Hydrogen Evolution of MoS2

Wang, Xin, Zhang, Yuwei, Si, Haonan, Zhang, Qinghua, Wu, Jing, Gao, Li, Wei, Xiaofu, Sun, Yu, Liao, Qingliang, Zhang, Zheng, Ammarah, Kausar, Gu, Lin, Kang, Zhuo, Zhang, Yue·2020·Journal of the American Chemical Society

Abstract

Defect engineering is widely applied in transition metal dichalcogenides (TMDs) to achieve electrical, optical, magnetic, and catalytic regulation. Vacancies, regarded as a type of extremely delicate defect, are acknowledged to be effective and flexible in general catalytic modulation. However, the influence of vacancy states in addition to concentration on catalysis still remains vague. Thus, via high throughput calculations, the optimized sulfur vacancy (S-vacancy) state in terms of both concentration and distribution is initially figured out among a series of MoS 2 models for the hydrogen evolution reaction (HER). In order to realize it, a facile and mild H 2 O 2 chemical etching strategy is implemented to introduce homogeneously distributed single S-vacancies onto the MoS 2 nanosheet surface. By systematic tuning of the etching duration, etching temperature, and etching solution concentration, comprehensive modulation of the S-vacancy state is achieved. The optimal HER performance reaches a Tafel slope of 48 mV dec –1 and an overpotential of 131 mV at a current density of 10 mA cm –2, indicating the superiority of single S-vacancies over agglomerate S-vacancies. This is ascribed to the more effective surface electronic structure engineering as well as the boosted electrical transport properties. By bridging the gap, to some extent, between precise design from theory and practical modulation in experiments, the proposed strategy extends defect engineering to a more sophisticated level to further unlock the potential of catalytic performance enhancement.

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Metadata

Authors
Wang, X., Zhang, Y., Si, H., Zhang, Q., Wu, J., Gao, L., Wei, X., Sun, Y., Liao, Q., Zhang, Z., Ammarah, K., Gu, L., Kang, Z., & Zhang, Y.
Venue
Journal of the American Chemical Society
Published
2020-01-30
Volume
142
Issue
9
Pages
4298-4308
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
OpenAlex
W3003801010
Cited by
969
References
12
FWCI
26.74
Type
journal article
Language
en
Open access
closed
Funders
  • State Administration of Foreign Experts Affairs (B14003)
  • Ministry of Education of the People's Republic of China (B14003, FRF-AS-17-002, FRF-TP-18-042A1, FRF-TP-19-005A)
  • Ministry of Science and Technology of the People's Republic of China (2016YFA0202701, 2018YFA0703503)
  • Natural Science Foundation of Beijing Municipality (Z190010)
  • China Postdoctoral Science Foundation (2019M650488)
  • National Natural Science Foundation of China (51421002, 51527802, 51672307, 51702014, 51902021)
  • State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing (2018Z-03, 2019Z-04)

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CoChat. (2026). Citation check: Single-Atom Vacancy Defect to Trigger High-Efficiency Hydrogen Evolution of MoS2. https://app.cochat.ai/papers/10.1021/jacs.9b12113
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Wang, X., Zhang, Y., Si, H., Zhang, Q., Wu, J., Gao, L., Wei, X., Sun, Y., Liao, Q., Zhang, Z., Ammarah, K., Gu, L., Kang, Z., & Zhang, Y. (2020). Single-Atom Vacancy Defect to Trigger High-Efficiency Hydrogen Evolution of MoS2. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.9b12113

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