Theoretical study on enhancing the monolayer MoS<sub>2</sub> photocatalytic water splitting with alloying and stress

XU Xiang-fu; CHEN Jia; LAI Guo-xia; LI Tian-le; XU Shi-zhen; CHEN Xing-yuan; ZHU Wei-ling

Volume 48 Issue 3

Mar. 2020

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Article Navigation > Journal of Fuel Chemistry and Technology > 2020 > 48(3): 321-327

XU Xiang-fu, CHEN Jia, LAI Guo-xia, LI Tian-le, XU Shi-zhen, CHEN Xing-yuan, ZHU Wei-ling. Theoretical study on enhancing the monolayer MoS2 photocatalytic water splitting with alloying and stress[J]. Journal of Fuel Chemistry and Technology, 2020, 48(3): 321-327.

Citation:

XU Xiang-fu, CHEN Jia, LAI Guo-xia, LI Tian-le, XU Shi-zhen, CHEN Xing-yuan, ZHU Wei-ling. Theoretical study on enhancing the monolayer MoS₂ photocatalytic water splitting with alloying and stress[J]. Journal of Fuel Chemistry and Technology, 2020, 48(3): 321-327.

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Theoretical study on enhancing the monolayer MoS₂ photocatalytic water splitting with alloying and stress

Guangdong University of Petrochemical Technology, Maoming 525000, China

Funds:

The project was supported by the National Natural Science Foundation of China 11547201

National Natural Science Foundation of Guangdong Province 2017A030307008

Department of Education of Guangdong Province 2018KTSCX144

Received Date: 2019-10-22
Rev Recd Date: 2020-01-10

Available Online: 2021-01-23

Publish Date: 2020-03-10

Abstract

Abstract

Based on the density functional theory, the photocatalytic water splitting reaction has been studied over the monolayer MoS₂ alloying with MoSe₂, MoTe₂ and WS₂ under stress condition. The calculated results show that the monolayer MoS₂ alloyed with MoSe₂, MoTe₂ and MoWS₂ under the compressive stress condition can increase the band gap and improve the position of CBM (conduction band minimum) band edge to enhance the efficiency of photocatalytic water splitting. The calculated energy band and density of states show that the alloy elements form energy band instead of isolated energy level, which has little effect on carrier life.
- single-layer MoS₂,
- strain,
- photocatalytic water splitting,
- band structure

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References(26)

References

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