Citation: Wenlang Li, Quanguo Jiang, Didi Li, Zhimin Ao, Taicheng An. Density functional theory investigation on selective adsorption of VOCs on borophene[J]. Chinese Chemical Letters, ;2021, 32(9): 2803-2806. doi: 10.1016/j.cclet.2021.01.026 shu

Density functional theory investigation on selective adsorption of VOCs on borophene

Wenlang Li ^a ,
Quanguo Jiang ^b ,
Didi Li ^a ,
Zhimin Ao ^{a, *,} ,
Taicheng An ^a

a.
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangzhou Key Laboratory of Environmental Catalysis and Pollution Control, School of Environmental Science and Engineering, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou 510006, China
b.
College of Mechanics and Materials, Hohai University, Nanjing 210098, China

zhimin.ao@gdut.edu.cn

Received Date: 24 November 2020
Revised Date: 7 December 2020
Accepted Date: 5 January 2021
Available Online: 20 January 2021

Figures(3)

In the field of volatile organic compounds (VOCs) pollution control, adsorption is one of the major control methods, and effective adsorbents are desired in this technology. In this work, the density functional theory (DFT) calculations are employed to investigate the adsorption of typical VOCs molecules on the two-dimensional material borophenes. The results demonstrate that both structure of χ₃ and β₁₂ borophene can chemically adsorb ethylene and formaldehyde with forming chemical bonds and releasing large energy. However, other VOCs, including ethane, methanol, formic acid, methyl chloride, benzene and toluene, are physically adsorbed with weak interaction. The analysis of density of states (DOS) reveals that the chemical adsorption changes the conductivity of borophenes, while the physical adsorption has no distinct effect on the conductivity. Therefore, both χ₃ and β₁₂ borophene are appropriate adsorbents for selective adsorption of ethylene and formaldehyde, and they also have potential in gas sensor applications due to the obvious conductivity change during the adsorption.
- Borophene,
- 2D material,
- Volatile organic compounds (VOCs),
- Selective adsorption,
- Electronic structure
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