Adsorption of chalcogenide gas by 2H-MoSe2 monolayer modified by transition metal. (16th February 2023)

• Record Type: Journal Article
• Authors: Liang, Tong; Feng, Zhiyan; Wang, Dongbin; Lin, Long
• Is Part Of: Molecular physics. Volume 121:Number 4(2023)
• Publication Date: 2023-02-16
• Subjects: TMDs -- transition metal -- adsorption -- first-principle; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2023.2182616
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Nowadays, detecting the more hazardous sulphur group of gases (H2 S, SO2 ) is increasingly essential, and there is a need to find a readily fabricated, low-cost, high-performance 2D material. This study investigated the selective detection of H2 S and SO2 by MoSe2 monolayers and Pt-doped MoSe2 monolayers using first-principles calculations. Our results show that the dopant dramatically enhances the activity of the material, creating solid interactions with the material surface and that Pt-doped MoSe2 monolayers have the potential to selectively detect these toxic gases because of their different conductive tendencies. This work provides insights into the potential application of unexplored TMDs as chemically resistant sensors for the detection of poisonous gases, which may be of importance for environmental monitoring and industrial manufacturing. GRAPHICAL ABSTRACT: UF0001