Charge self-regulation in 1T'''-MoS2 structure with rich S vacancies for enhanced hydrogen evolution activity

Xiaowei Guo, Erhong Song, Wei Zhao, Shumao Xu, Wenli zhao, Yongjiu Lei, Yuqiang Fang, Jianjun Liu, Fuqiang Huang

Research output: Contribution to journalArticlepeer-review


Active electronic states in transition metal dichalcogenides are able to prompt hydrogen evolution by improving hydrogen absorption. However, the development of thermodynamically stable hexagonal 2H-MoS2 as hydrogen evolution catalyst is likely to be shadowed by its limited active electronic state. Herein, the charge self-regulation effect mediated by tuning Mo−Mo bonds and S vacancies is revealed in metastable trigonal MoS2 (1T'''-MoS2) structure, which is favarable for the generation of active electronic states to boost the hydrogen evolution reaction activity. The optimal 1T'''-MoS2 sample exhibits a low overpotential of 158 mV at 10 mA cm−2 and a Tafel slope of 74.5 mV dec−1 in acidic conditions, which are far exceeding the 2H-MoS2 counterpart (369 mV and 137 mV dec−1). Theoretical modeling indicates that the boosted performance is attributed to the formation of massive active electronic states induced by the charge self-regulation effect of Mo−Mo bonds in defective 1T'''-MoS2 with rich S vacancies.
Original languageEnglish (US)
JournalNature communications
Issue number1
StatePublished - Oct 10 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-10-13
Acknowledgements: This study was supported by the National Natural Science Foundation of China (Grant No. 21871008, 21801247, 21872166, 21973107 and 51702345), the Science and Technology Commission of Shanghai Municipality (21ZR1473300, 21ZR1472900, 22ZR1471600) and the Key Research Program of Frontier Science, Chinese Academy of Sciences (Grant No. QYZDJ-SSW-JSC013).

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Chemistry(all)
  • Physics and Astronomy(all)


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