Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 146; p. 115557
• Main Authors: Li, Kaixing, Jiang, Tianyan, Tian, Hongli, Yuan, Haoxiang, Bi, Maoqiang, Liu, Qiang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2023
• Subjects: Adsorption properties; Ag2O(1,2)-WSe2; DFT; GIS; Internal faults; GIS; Adsorption properties; Ag2O(1,2)-WSe2; DFT; Internal faults
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2022.115557

The internal faults of gas-insulated switchgear (GIS) will be detected through analyzing the decomposition products of its insulating gas. We present a new gas sensing material based on the Ag2O doped WSe2. The adsorption properties of Ag2O(1,2)-WSe2 monolayer upon four SF6 decomposed gas (H2S, SO2, SOF2, SO2F2) were investigated by the density functional theory (DFT). Different adsorption structures were built to analyze the adsorption energy, band structures, density of states. For further analysis, differential charge density, molecular orbital theory and recovery time are also investigated. Results indicate that Ag2O(1,2)–WSe2 has the potential to be a promising material to detect these gases in GIS. •1、 Ag2O(1,2)–WSe2 monolayer surface is utilized to detect the characteristic gas of decomposition of SF6.•2、 The adsorption energy, differential charge density, molecular orbital theory and recovery time were used to analyze the adsorption mechanism.•3、 Both single Ag2O doping and double Ag2O doping enhance the adsorption properties of WSe2.