1. A first principles theoretical study of the adsorption of SF6 decomposition gases on a cassiterite (110) surface.
- Author
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Wang, Dawei, Wang, Xiaohua, Yang, Aijun, Lv, Pinlei, Chu, Jifeng, Liu, Yang, Rong, Mingzhe, and Wang, Chanqiong
- Subjects
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CASSITERITE , *CHEMICAL decomposition , *ADSORPTION (Chemistry) , *MOLECULAR orbitals , *ELECTRON density - Abstract
The detection of the identities and concentrations of sulfur hexafluoride, SF 6 , decomposition products is important for evaluating the conditions of SF 6 -gas-insulated equipment. This study is a preliminary test of the use of cassiterite (110) for detecting SF 6 and SF 6 decomposition gases, including HF, H 2 S, SO 2 , SOF 2 , SO 2 F 2 , CF 4 , CO, and CO 2 . First-principles calculations were adopted to investigate the adsorption mechanism of SF 6 decomposition gases on a cassiterite (110) surface, using adsorption energy, geometrical structure, frontier molecular orbitals, electron density, density of states, potential energy, and work functions. We found that the adsorption of H 2 S made a noticeable change in the electronic properties of the (110) surface. The adsorption of SO 2 strongly influenced the charge distribution of the cassiterite (110) surface and made the greatest decrease in the work function of the nine gas molecules tested. Conversely, changes in the cassiterite's electronic properties induced by other gases, especially SF 6 , were slight. Therefore, cassiterite could be a promising candidate for highly selective and sensitive sensors to detect H 2 S and SO 2 in SF 6 decomposition gases. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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