Adsorption of SF6 Decomposition Products by the S Vacancy Structure and Edge Structure of SnS2: A Density Functional Theory Study

Detecting the composition and concentration of SF6 decomposition products is an effective method to evaluate the state of gas-insulated switchgear. Based on density functional theory, in this work we investigated the adsorption properties of four typical SF6 decomposition products (H2S, SO2, SOF2, SO2F2) on an SnS2 S vacancy structure (SnS2-Sv) and SnS2 edge structure (SnS2-edge). By calculating the adsorption energy, charge transfer, and comparing the density of states (DOS) of each system before and after the adsorption of gas molecules, the physical and chemical interactions between SnS2 with different structures and gas molecules were investigated. The results show that SnS2-Sv has the largest adsorption energy for SO2 and has obvious chemical interactions. The S vacancy can effectively capture an O atom in SO2, causing SO2 to firmly adsorb in the S vacancy. In addition, the adsorption of the four gases on the SnS2-edge is physical adsorption, in which the 50% S edge structure has the largest adsorption energy for H2S, reaching −0.52 eV, and there is also a large charge transfer between the 50% S edge structure and H2S. Although the adsorption energy of SnS2-edge to the four gases is smaller than SnS2-Sv, it is still greater than the pristine SnS2. This paper explores the adsorption properties of SnS2-Sv and SnS2-edge for SF6 decomposition products, providing insights for the development of SnS2-based gas sensors.