Adsorption and Gas Sensing Properties of the Pt(3)-MoSe(2) Monolayer to SOF(2) and SO(2)F(2)

[Image: see text] SF(6) acts as an insulation gas in gas-insulated switchgear (GIS), which inevitably decomposes under partial discharge caused by insulation defects. This work is devoted to finding a new gas-sensing material for detecting two characteristic SF(6) decomposition products: SOF(2) and SO(2)F(2). The platinum-cluster-modified molybdenum diselenide (Pt(3)-MoSe(2)) monolayer has been proposed as a gas sensing material. Based on first-principles calculations, the adsorption properties and the mechanism were studied by analyzing the adsorption structures, adsorption energy, charge transfer, density of states, and molecular orbitals. The adsorption ability of Pt(3)-MoSe(2) to SO(2)F(2) is stronger than that to SOF(2) due to its chemisorption property. The obvious change of conductivity of the adsorption system during the gas adsorption process shows that Pt(3)-MoSe(2) is sensitive to both of the gas molecules. In addition, the modest adsorption energy signifies that the gas adsorption process can be reversible, which confirms the feasibility of Pt(3)-MoSe(2)-based gas sensors. Our calculation suggests that Pt(3)-MoSe(2)-based gas sensors can be employed in GIS for partial discharge detection.