Ab Initio Study of SOF(2) and SO(2)F(2) Adsorption on Co-MoS(2)

[Image: see text] The detection of partial discharge by analyzing the decomposition components of SF(6) 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 MoS(2) 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-MoS(2) monolayer to SOF(2) and SO(2)F(2). It is found that the conductivity of the Co-MoS(2) monolayer has been effectively enhanced after Co atom doping on the MoS(2) monolayer. After gas adsorption, electrons transfer from the Co-MoS(2) monolayer to the gas molecules, resulting in significant reduction of conductivity of the adsorption system. The calculation results reveal that the Co-MoS(2) monolayer is sensitive and selective to SOF(2) and SO(2)F(2) gases. This study provides the theoretical possibility of using Co-MoS(2) as a gas sensor for SOF(2) and SO(2)F(2) gas detection.