Theoretical evaluation of the interaction between C5-PFK molecule and Cu (111)

C5-PFK has drawn much attention in recent years as an environmental friendly gas-insulated medium. Many studies have proved that it has the potential to replace SF6 using in medium voltage electrical equipment. However, there are few reports about the compatibility between C5-PFK and materials used in the gas-insulated switchgear. C5-PFK may react with materials such as metal inside the equipment due to the strong activity of carbonyl group (C = O) in its molecular structure. Investigations about the material compatibility between C5-PFK and the materials are required to decide about a long term behavior. In this paper, the interaction between C5-PFK and copper, a common metallic material in electrical equipment, is discussed based on the density functional theory. We found that the interaction between the O atom in the C5-PFK molecule and Cu (1 1 1) surface is strong. The interaction between F atom and Cu (1 1 1) surface is weak, which belongs to physical adsorption. Relevant results not only clarify the compatibility between C5-PFK and copper but also provide guidance for prediction of long-term behavior of C5-PFK gas mixture and the selection or modification of materials used in the equipment.