Adsorption and Gas Sensing Properties of SF6/N2 Decomposition Components (NF3,SO2) on Pt-Doped MoSe2 Monolayer: A DFT Study

SF6/N2 gas mixtures tend to decompose under faults such as partial discharges and overheating in electrical equipment, producing large amounts of toxic and hazardous gases, particularly NF3 and SO2. These decomposition products compromise insulation and pose serious risks to maintenance personnel, making their detection essential. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior of SO2 and NF3 gases on pristine MoSe2 and Pt-doped MoSe2 monolayers by analyzing the adsorption energy, adsorption distance, charge transfer, band structure, and density of states. The results reveal that the Pt-doped MoSe2 system exhibits a higher structural stability and significantly enhanced adsorption capability. It demonstrates high sensitivity to NF3 and SO2 gases, highlighting its potential application in the detection of these gas species.