Au Catalyst-Modified MoS2 Monolayer asa Highly Effective Adsorbent for SO2F2 Gas:A DFT Study

摘要

To ensure the stable operation of gas-insulated equipment, removal of SF6 decomposition products of sulfur hexafluoride (SF6) is one of the best methods. SO2F2 is one of the typical decomposition products of SF6, while the Au-modified MoS2 (Au–MoS2) monolayer is a novel gas adsorbent. Therefore, based on the first-principles calculation, the adsorption properties of the SO2F2 molecule on the Au–MoS2 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 SO2F2 molecule and the Au–MoS2 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 SO2F2 molecule and the Au–MoS2 monolayer was chemisorption. This study provides a theoretical basis to prepare the Au–MoS₂ monolayer for the removal of SF₆ decomposition products.