| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis |
| Zhe Wang(王喆)1,2,3 and Wenguang Zhu(朱文光)1,2,3,† |
1 Department of Physics, University of Science and Technology of China, Hefei 230026, China;
2 International Center for Quantum Design of Functional Materials(ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China;
3 Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, School of Physical Sciences, University of Science and Technology of China, Hefei 230026, China |
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Abstract Monolayer transition metal dichalcogenides can normally exist in several structural polymorphs with distinct electrical, optical, and catalytic properties. Effective control of the relative stability and transformation of different phases in these materials is thus of critical importance for applications. Using density functional theory calculations, we investigate the effects of low-work-function metal substrates including Ti, Zr, and Hf on the structural, electronic, and catalytic properties of monolayer MoS2 and WS2. The results indicate that such substrates not only convert the energetically stable structure from the 1H phase to the 1T'/1T phase, but also significantly reduce the kinetic barriers of the phase transformation. Furthermore, our calculations also indicate that the 1T' phase of MoS2 with Zr or Hf substrate is a potential catalyst for the hydrogen evolution reaction.
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Received: 13 February 2021
Revised: 12 April 2021
Accepted manuscript online: 27 April 2021
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PACS:
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64.70.Nd
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(Structural transitions in nanoscale materials)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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81.16.Hc
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(Catalytic methods)
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| Fund: Project supported by the National Key Research and Development Program of China (Grant Nos. 2017YFA0204904 and 2019YFA0210004), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB30000000), and the Fundamental Research Funds for the Central Universities, China (Grant No. WK3510000013). |
Corresponding Authors:
Wenguang Zhu
E-mail: wgzhu@ustc.edu.cn
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Cite this article:
Zhe Wang(王喆) and Wenguang Zhu(朱文光) Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis 2021 Chin. Phys. B 30 116401
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