Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis

doi:10.1088/1674-1056/abfbd1

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 116401-116401.doi: 10.1088/1674-1056/abfbd1

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

收稿日期:2021-02-13 修回日期:2021-04-12 接受日期:2021-04-27 出版日期:2021-10-13 发布日期:2021-10-22
通讯作者: Wenguang Zhu E-mail:wgzhu@ustc.edu.cn
基金资助:
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).

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

Received:2021-02-13 Revised:2021-04-12 Accepted:2021-04-27 Online:2021-10-13 Published:2021-10-22
Contact: Wenguang Zhu E-mail:wgzhu@ustc.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: transition metal dichalcogenides, phase transformation, hydrogen evolution reaction, density functional theory

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.

Key words: transition metal dichalcogenides, phase transformation, hydrogen evolution reaction, density functional theory

中图分类号: (Structural transitions in nanoscale materials)

64.70.Nd

71.20.-b (Electron density of states and band structure of crystalline solids) 81.16.Hc (Catalytic methods)

Zhe Wang(王喆) and Wenguang Zhu(朱文光). Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis[J]. 中国物理B, 2021, 30(11): 116401-116401.

Zhe Wang(王喆) and Wenguang Zhu(朱文光). Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis[J]. Chin. Phys. B, 2021, 30(11): 116401-116401.

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Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis

Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis

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