Adsorption behavior of Rh -doped MoS 2 monolayer towards SO 2, SOF 2, SO 2 F 2 based on DFT study

It is essential to detect the characteristic gas products of SF6 decomposition for fault diagnosis of gas-insulated switchgear (GIS). The model of Rh doped MoS2 was built by Materials Studio software. The micro process of three SF6 partial dissociation products (SO2, SOF2, SO2F2) approaching the Rh–MoS2 surface and reaching a stable state was simulated. The modification effect of Rh doped MoS2 was studied by the key adsorption parameters such as the adsorption structure, bandgap, absorption energy, charge transfer, the total and partial density of states and electron density difference. As a result, the electrical property and chemical activity are significantly improved in comparison with the pristine MoS2 monolayers by selecting the most stable Rh doping site. Simultaneously, it was found that Rh–MoS2 monolayer had good selectivity and gas sensitivity to SO2 and SOF2 with chemical adsorption. It can also be proved by the desorption time. From the adsorption energy, the adsorption reaction of SO2F2 is not strong, but the transferred charge is large. © 2020 Elsevier B.V.