Theoretical study on the interaction between C5-PFK and Al (1 1 1), Ag (1 1 1): A comparative study

Abstract

Abstract The ketone C5F10O (C5-PFK) has been considered as substitute for SF6 in the past two years. And there are few reports on the interaction between C5-PFK and materials used in electrical equipment, which may have an influence on its long term behavior. In this paper, we explored the interaction between C5-PFK molecule and aluminum, silver based on the density functional theory (DFT). The adsorption energy, charge transfer, adsorption distance, density of states (DOS), electron localization function (ELF) and electron density difference were calculated and analyzed. It was found that the interaction between C5-PFK and Al (1\u202f1\u202f1) is stronger than that of Ag (1\u202f1\u202f1), which belongs to chemical adsorption according to the electronic properties results. And the interaction mechanism between C5-PFK and Ag (1\u202f1\u202f1) belongs to physical interaction. The van der Waals force plays a major role. Thus the use of silver is more reliable than aluminum for gas insulated switchgear with C5-FPK gas mixture.