Influence Mechanism of O2/H2O Adsorption on Cu(111) Surface on SF6 Overheating Failure Decomposition

In gas-insulated equipment, the decomposition of SF6 is closely related to the residual traces of O2 and H2O in the equipment. However, the decomposition mechanism has not yet been clarified. In this paper, the adsorption and defluorination of SF6 on the preadsorbed Cu(111) surface were calculated based on density flooding theory and transition state theory. Besides, the influence mechanism of O atoms and H2O molecules on the defluorination process is analyzed by comparing the energy barrier, reaction heat, and density of states. The results show that pre-adsorption of O atoms changes the adsorption sites of SFx, but has no significant effect on the adsorption energy. In addition, the O atom has a certain inhibitory effect on the decomposition process, and SF → S + F is the key to determining the reaction rate. In contrast, H2O will not only promote the adsorption of SFx to the surface but also reduce the total reaction heat of the decomposition reaction by 135.37 kcal·mol−1, driving the decomposition process of SF6. In this paper, stable co-adsorption configurations of low-fluorosulfide and co-adsorption groups were determined, and the effects of O and H2O preadsorption on SF6/Cu gas–solid interactions were initially revealed.