화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Journal of Industrial and Engineering Chemistry, Vol.97, 452-459, May, 2021
DOI10.1016/j.jiec.2021.02.030  Export Citation
Gas-sensing properties of Ptn-doped WSe2 to SF6 decomposition products
Lingna Xu, Yingang Gui†, Wenjun Li, Qiaomei Li1, and Xianping Chen2
  • College of Engineering and Technology, Southwest University, Chongqing 400715, China
  • 1College of Physics, Chongqing University, Chongqing 400044, China
  • 2College of Optoelectronic Engineering and Key Laboratory of Optoelectronic Technology & Systems Education Ministry of China, Chongqing University, Chongqing, China
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Two-dimensional transition metal disulfides (TMDs) has attracted considerable attention due to its excellent physicochemical properties. In order to detect the SF6 decomposition products, transition metal Pt cluster doping was chosen to enhance the adsorption property of intrinsic WSe2 monolayer. The adsorption of SO2, SOF2 and SO2F2 on Ptn (n = 1-3) doped WSe2 monolayer is studied based on the firstprinciple calculation. The adsorption energy, charge transfer, and density of states of the interaction between the target gas molecules and Ptn-WSe2 were studied. The calculation results showed that Pt3 doping dramatically enhances the adsorption of WSe2 to SO2 and SOF2 and SO2F2 molecules. Meanwhile, electrons transfer from Ptn-WSe2 surface to these three kinds of target gas molecules, reducing the conductivity of the adsorption system in different degrees. The results of this study not only have important significance for explaining the sensing mechanism of Ptn-WSe2 adsorption to SF6 gas decomposition products, but also provide a potential material for further development of gas sensing sensors.
Keywords:SF6 decomposition products;Pt cluster doping;Adsorption mechanism;DFT
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