SF6 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 SF6 decomposition products: SOF2 and SO2F2. The platinum-cluster-modified molybdenum diselenide (Pt3-MoSe2) 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 Pt3-MoSe2 to SO2F2 is stronger than that to SOF2 due to its chemisorption property. The obvious change of conductivity of the adsorption system during the gas adsorption process shows that Pt3-MoSe2 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 Pt3-MoSe2-based gas sensors. Our calculation suggests that Pt3-MoSe2-based gas sensors can be employed in GIS for partial discharge detection.
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