Study of SOF2 adsorption properties on α-Al2O3(0 0 0 1) surface based on density functional theory

SOF2 as one of the two typical partial discharge decomposition components of SF6 gas insulation medium, not only accelerates equipment lifespan reduction but also poses toxic and harmful environmental pollution risks. Therefore, SF6 adsorbents are commonly employed to maintain equipment chamber dryness, control SF6 decomposition product concentrations, preserve insulation performance, and ensure operational safety.This study investigated the adsorption characteristics of SOF2 on the α-Al2O3(0 0 0 1) surface using first-principles density functional theory (DFT) simulations, including analyses of adsorption enthalpy changes, density of states, deformation charge density, and frontier molecular orbital theory. The results demonstrate that SOF2 gas molecules readily adsorb onto the α-Al2O3(0 0 0 1) surface through S and O atoms, with the substrate primarily exhibiting chemisorption toward SOF2 molecules. Other atoms in the surface relaxation region of the substrate contribute electrons to facilitate gas molecule adsorption, resulting in strong interactions between SOF2 and the surface. This study aims to deepen the understanding of SOF2 adsorption behavior on the α-Al2O3(0001) surface and to provide a theoretical basis for future investigations into the adsorption mechanisms of related decomposition products.