Ab Initio Study of SOF2 and SO2F2 Adsorption on Co-MoS2

The detection of partial discharge by analyzing the decomposition components of SF6 gas in gas-insulated switchgears plays an important role in the diagnosis and assessment of the operational state of power equipment. Recently, the application of transition metal-modified MoS2 monolayer dioxide in gas detection has received wide attention. In this paper, first-principle density functional theory calculations were adopted to study the gas-sensitive response of Co-MoS2 monolayer to SOF2 and SO2F2. It is found that the conductivity of the Co-MoS2 monolayer has been effectively enhanced after Co atom doping on the MoS2 monolayer. After gas adsorption, electrons transfer from the Co-MoS2 monolayer to the gas molecules, resulting in significant reduction of conductivity of the adsorption system. The calculation results reveal that the Co-MoS2 monolayer is sensitive and selective to SOF2 and SO2F2 gases. This study provides the theoretical possibility of using Co-MoS2 as a gas sensor for SOF2 and SO2F2 gas detection.