Au Catalyst-Modified MoS(2) Monolayer as a Highly Effective Adsorbent for SO(2)F(2) Gas: A DFT Study

[Image: see text] To ensure the stable operation of gas-insulated equipment, removal of SF(6) decomposition products of sulfur hexafluoride (SF(6)) is one of the best methods. SO(2)F(2) is one of the typical decomposition products of SF(6), while the Au-modified MoS(2) (Au–MoS(2)) monolayer is a novel gas adsorbent. Therefore, based on the first-principles calculation, the adsorption properties of the SO(2)F(2) molecule on the Au–MoS(2) monolayer are calculated. Furthermore, the adsorption energy, charge transfer, and structure parameters were analyzed to obtain the most stable adsorption structure. These results indicate that all of the adsorption processes are exothermic. To better study the adsorption mechanism between the SO(2)F(2) molecule and the Au–MoS(2) monolayer, the density of states, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and electron density difference were obtained. At last, we conclude that the interaction between the SO(2)F(2) molecule and the Au–MoS(2) monolayer was chemisorption. This study provides a theoretical basis to prepare the Au–MoS(2) monolayer for the removal of SF(6) decomposition products.