Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet - a first-principles analysis

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.

Automated summary

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.