Citation: Yushan Zhu, Weina Zhao, Binghua Jing, Junhui Zhou, Bihai Cai, Didi Li, Zhimin Ao. Density functional theory calculations on 2H-MoS₂ monolayer for HCHO degradation: Piezoelectric-photocatalytic synergy[J]. Chinese Chemical Letters, ;2023, 34(5): 107816. doi: 10.1016/j.cclet.2022.107816 shu

Density functional theory calculations on 2H-MoS₂ monolayer for HCHO degradation: Piezoelectric-photocatalytic synergy

Yushan Zhu ^a ,
Weina Zhao ^a ,
Binghua Jing ^{a, b} ,
Junhui Zhou ^c ,
Bihai Cai ^a ,
Didi Li ^a ,
Zhimin Ao ^{a, c, *,}

a.
Guangzhou Key Laboratory Environmental Catalysis and Pollution Control, Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, School of Environmental Science and Engineering, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou 510006, China
b.
Department of Civil and Environmental Engineering, The Hong Kong University of Science and Technology, Kowloon, Hong Kong 99977, China
c.
Advanced Interdisciplinary Institute of Environment and Ecology, Beijing Normal University, Zhuhai 519087, China

zhimin.ao@gdut.edu.cn

Received Date: 9 March 2022
Revised Date: 30 August 2022
Accepted Date: 8 September 2022
Available Online: 12 September 2022

Figures(3)

Formaldehyde (HCHO) is a common indoor gaseous pollutant, and long-term exposure to it may cause serious damage to the human immune system. Photocatalytic degradation of HCHO is a promising technique. However, most photocatalysts have the disadvantage of rapid recombination of photo-generated electron-hole pairs. In this work, the recombination of photogenerated electron holes was proposed to inhibit through the piezoelectric effect. A two-dimensional (2D) piezoelectric material, 2H-MoS₂, was selected to investigate the catalytic performance for HCHO degradation by the synergy of the piezoelectric and photocatalysis properties. The results show that the piezoelectric effect can induce the polarization in 2H-MoS₂ and inhibit the recombination of photogenerated electron-hole pairs, thus improving the photogeneration of hydroxyl radicals for HCHO degradation. Therefore, the piezoelectric-photo-catalysis synergistic effect based on density functional theory (DFT) calculation was proposed to elucidate the HCHO degradation performance. This work could provide important guidance for the development of effective catalysts for HCHO degradation and the application of 2D piezoelectric materials.
- Piezoelectricity,
- Photocatalysis,
- 2H-MoS₂,
- HCHO,
- Degradation
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Density functional theory calculations on 2H-MoS2 monolayer for HCHO degradation: Piezoelectric-photocatalytic synergy

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Density functional theory calculations on 2H-MoS₂ monolayer for HCHO degradation: Piezoelectric-photocatalytic synergy