TY - JOUR
T1 - A first principles theoretical study of the adsorption of SF6 decomposition gases on a cassiterite (110) surface
AU - Wang, Dawei
AU - Wang, Xiaohua
AU - Yang, Aijun
AU - Lv, Pinlei
AU - Chu, Jifeng
AU - Liu, Yang
AU - Rong, Mingzhe
AU - Wang, Chanqiong
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/6/15
Y1 - 2018/6/15
N2 - The detection of the identities and concentrations of sulfur hexafluoride, SF6, decomposition products is important for evaluating the conditions of SF6-gas-insulated equipment. This study is a preliminary test of the use of cassiterite (110) for detecting SF6 and SF6 decomposition gases, including HF, H2S, SO2, SOF2, SO2F2, CF4, CO, and CO2. First-principles calculations were adopted to investigate the adsorption mechanism of SF6 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 H2S made a noticeable change in the electronic properties of the (110) surface. The adsorption of SO2 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 SF6, were slight. Therefore, cassiterite could be a promising candidate for highly selective and sensitive sensors to detect H2S and SO2 in SF6 decomposition gases.
AB - The detection of the identities and concentrations of sulfur hexafluoride, SF6, decomposition products is important for evaluating the conditions of SF6-gas-insulated equipment. This study is a preliminary test of the use of cassiterite (110) for detecting SF6 and SF6 decomposition gases, including HF, H2S, SO2, SOF2, SO2F2, CF4, CO, and CO2. First-principles calculations were adopted to investigate the adsorption mechanism of SF6 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 H2S made a noticeable change in the electronic properties of the (110) surface. The adsorption of SO2 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 SF6, were slight. Therefore, cassiterite could be a promising candidate for highly selective and sensitive sensors to detect H2S and SO2 in SF6 decomposition gases.
KW - Adsorption
KW - Cassiterite
KW - First principles
KW - SF decomposition gases
UR - https://www.scopus.com/pages/publications/85047471164
U2 - 10.1016/j.matchemphys.2018.03.084
DO - 10.1016/j.matchemphys.2018.03.084
M3 - 文章
AN - SCOPUS:85047471164
SN - 0254-0584
VL - 212
SP - 453
EP - 460
JO - Materials Chemistry and Physics
JF - Materials Chemistry and Physics
ER -