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. shu

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

Guangdong University of Petrochemical Technology, Maoming 525000, China

Corresponding author: ZHU Wei-ling, mmzhuweiling@163.com
Received Date: 22 October 2019
Revised Date: 10 January 2020

Fund Project: National Natural Science Foundation of Guangdong Province 2017A030307008The project was supported by the National Natural Science Foundation of China 11547201Department of Education of Guangdong Province 2018KTSCX144The project was supported by the National Natural Science Foundation of China (11547201), National Natural Science Foundation of Guangdong Province (2017A030307008) and Department of Education of Guangdong Province (2018KTSCX144)

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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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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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