吸附
开关设备
单层
密度泛函理论
金属
分解
过渡金属
材料科学
态密度
Atom(片上系统)
六氟化硫
化学
物理化学
纳米技术
计算化学
冶金
催化作用
有机化学
凝聚态物理
嵌入式系统
工程类
物理
机械工程
计算机科学
作者
Yuhang Wang,Yingang Gui,Jai Sing Yang,Ge Jin,Pingan Yang,Mingyuan Gao,Hua Huang
出处
期刊:Langmuir
[American Chemical Society]
日期:2024-03-23
卷期号:40 (13): 7049-7059
标识
DOI:10.1021/acs.langmuir.4c00110
摘要
In this study, the gas-sensitive response of metal (Ag, Au, Pt)-modified SnS2 toward SF6 decomposition gases (SOF2, SO2F2, SO2, H2S) in gas-insulated switchgear was studied by analyzing the adsorption structure, band structure, charge transfer, and density of states based on density functional theory. The results show that the adsorption of the four target gases on pristine SnS2 belongs to weak physical adsorption. Compared with the pristine SnS2, the adsorption energy of the transition metal atom-modified SnS2 monolayer has been improved to a certain extent and the adsorption capacity of these four gases on the transition metal atom-modified SnS2 monolayer has obviously improved. Moreover, the recovery time of Ag-SnS2/SOF2, Ag-SnS2/SO2F2, Au-SnS2/SOF2, Au-SnS2/SO2F2, and Pt-SnS2/SO2F2 is too short, indicating that these conditions have poor adsorption capacity and sensitivity to SF6 decomposition gases and are not suitable as detection materials for these gases. According to the different changes in conductivity during adsorption, it provides a feasible solution to detect each SF6 decomposition gas. This theoretical study effectively explained the adsorption and sensing properties between the metal-modified monolayers and gases.
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