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

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.