Nanotechnology

Organic chemistry

Sulfur hexafluoride

Molybdenum

Adsorption

Density functional theory

Decomposition

Catalysis

Computational chemistry

Physical chemistry

Chemical physics

Inorganic chemistry

Chemistry

Materials science

Molecule

Monolayer

Platinum

High Voltage

In the long-running of sulphur hexafluoride (SF6)-insulated equipment, SF6 inevitably decomposes to various decomposition products under electric discharge, including SOF2 and SO2F2. In this work, single Pt modified molybdenum disulphide (Pt-MoS2) monolayer, and double Pt modified molybdenum disulphide (Pt2-MoS2) monolayer are proposed to analyse its adsorption and sensing properties to SOF2 and SO2F2 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-MoS2 and Pt2-MoS2 present outstanding adsorption capacity to gas molecules. Specifically, double SOF2 adsorption on Pt2-MoS2 shows the best adsorption performance, and the conductivity of the adsorption system changes the most in the adsorption process. Overall, both Pt-MoS2 and Pt2-MoS2 perform as an excellent gas sensor. This study provides a theoretical basis to develop Pt-MoS2 and Pt2-MoS2 based materials for SOF2 and SO2F2 detection in SF6-insulated equipment.

Platinum modified MoS <sub>2</sub> monolayer for adsorption and gas sensing of SF <sub>6</sub> decomposition products: a DFT study

Platinum modified MoS 2 monolayer for adsorption and gas sensing of SF 6 decomposition products: a DFT study

Platinum modified MoS ₂ monolayer for adsorption and gas sensing of SF ₆ decomposition products: a DFT study