Platinum modified MoS2monolayer for adsorption and gas sensing of SF6decomposition products: a DFT study

In the long-running of sulphur hexafluoride (SF6)-insulated equipment, SF(6)inevitably decomposes to various decomposition products under electric discharge, including SOF(2)and SO2F2. In this work, single Pt modified molybdenum disulphide (Pt-MoS2) monolayer, and double Pt modified molybdenum disulphide (Pt-2-MoS2) monolayer are proposed to analyse its adsorption and sensing properties to SOF(2)and SO(2)F(2)with single and double gas molecules adsorption based on density functional theory. The adsorption energy, density of states, and molecular orbit theory are employed to analyse the adsorption and sensing mechanism. It turns out that the Pt-MoS(2)and Pt-2-MoS(2)present outstanding adsorption capacity to gas molecules. Specifically, double SOF(2)adsorption on Pt-2-MoS(2)shows the best adsorption performance, and the conductivity of the adsorption system changes the most in the adsorption process. Overall, both Pt-MoS(2)and Pt-2-MoS(2)perform as an excellent gas sensor. This study provides a theoretical basis to develop Pt-MoS(2)and Pt-2-MoS(2)based materials for SOF(2)and SO(2)F(2)detection in SF6-insulated equipment.