期刊
MOLECULAR PHYSICS
卷 119, 期 12, 页码 -出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2021.1936248
关键词
Arsenene; chlorobenzene; 1; 4-dichlorobenzene; nanosheet; physisorption
资金
- Nano Mission Council, Department of Science& Technology, India [SR/NM/NS-1011/2017(G)]
This study investigates the adsorption characteristics of chlorobenzene and 1,4-dichlorobenzene on theta arsenene sheets (theta-AsNS) through first-principles study, revealing physisorption as the dominant adsorption behavior. The calculations demonstrate that theta-AsNS is a suitable material for detecting the presence of chlorobenzene and 1,4-dichlorobenzene molecules based on changes in electronic properties.
The toxic molecules evolved from sewer causes a threat to humans and animals. The prominent halogenated hydrocarbons, namely chlorobenzene, and 1,4-dichlorobenzene emitted from sewer are considered as target molecules. The adsorption features of chlorobenzene and 1,4-dichlorobenzene on theta arsenene sheets (theta-AsNS) are investigated based on the first-principles study. The adsorption of target molecules on theta-AsNS exhibits physisorption. The alteration in the electronic properties due to chlorobenzene and 1,4-dichlorobenzene on theta-AsNS are noticed with regard to band structure and projected density of states (PDOS) spectrum. The calculations suggest that theta-AsNS is appropriate material to detect the presence of chlorobenzene and 1,4-dichlorobenzene molecules.
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