Theoretical study of the interaction of SF6 molecule on Ag(1 1 1) surfaces: A DFT study.

As a kind of gas insulation medium, SF 6 is widely used in the power industry. Due to its high global warming potential value, the degradation and recycle of SF 6 has become a research hotspot in recent years. At present, there have been some achievements in the experimental study on the degradation of SF 6 , but there is little research on the catalytic degradation of SF 6 by metal catalysts. Based on the first-principle, this paper investigated the interaction between SF 6 and Ag(1 1 1) and evaluated the possibility of using Ag as a catalyst in SF 6 degradation. It is found that SF 6 can interact with Ag(1 1 1) surface with eight initial configurations. After the interaction, the distance between the F atom in the SF 6 molecule and the Ag surface is significantly shortened and the S F bond is elongated. There is a strong charge exchange process between the Ag metal interfaces and SF 6 molecule. Ag (1 1 1) transfers electrons of about 1.1e− to the SF 6 molecule and the dissociation of SF 6 by Ag metal shows a catalytic effect. The related research results provide a theoretical reference for the silver-catalyzed degradation of SF 6 . [ABSTRACT FROM AUTHOR]