A first principles theoretical study of the adsorption of SF6 decomposition gases on a cassiterite (110) surface

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. •To the best of our knowledge, it is the first time that cassiterite are applied to detect SF6 decomposition gases.•Cassiterite is a potential material to realize the selective detection of SF6 decomposition gases.•Cassiterite sensors based on work function can improve the sensibility of cassiterite to SO2.