Adsorption and sensing for SF6 decomposed gases by Pt-BN monolayer: a DFT study. (18th July 2021)

• Record Type: Journal Article
• Authors: Li, Jia-Yu; Wang, Peng; Akram, Shakeel
• Is Part Of: Molecular physics. Volume 119:Number 14(2021)
• Publication Date: 2021-07-18
• Subjects: Pt-doped BN (Pt-BN) monolayer -- adsorption and sensing performance -- SF6 decomposed gases -- first-principle theory -- density functional theory (DFT); Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2021.1950856
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : To investigate the application of metal-doped two-dimensional (2D) nanomaterials for SF6 decomposed gases sensors, density functional theory (DFT) calculations are used for studying adsorption performance, sensing performance and electronic behaviour. In this study, Pt-doped h-BN (Pt-BN) monolayer is first proposed to analyse adsorption and sensing performance for typical SF6 decomposed gases (H2 S, SO2, SOF2, SO2 F2 ). The stable geometric structure of Pt-BN monolayer is proposed by comparing different possible sites. The adsorption energy ( E ad ) of H2 S, SO2, SOF2 and SO2 F2 on Pt-BN monolayer is −2.284 eV, −2.565 eV, −2.425 eV, and −1.543 eV, respectively. The adsorption energy and band gap ( BG ) of Pt-BN/gas adsorption system suggest that Pt-BN monolayer has ideal adsorption and sensing performance of these gases. Furthermore, the analysis of density of state (DOS) elucidates the adsorption and sensing mechanism. The above calculations and analysis are of importance to investigate Pt-BN monolayer as the novel SF6 decomposed gases scavenger and sensor for equipment insulation. GRAPHICAL ABSTRACT: UF0001