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.

近年来，C5-PFK作为一种环保的气体绝缘介质备受关注。许多研究证明，它有可能取代SF ₆用于中压电气设备。但是，关于C5-PFK与气体绝缘开关设备中使用的材料之间的相容性的报道很少。C5-PFK可能由于其分子结构中羰基（C = O）的强活性而与设备内部的金属等材料发生反应。需要对C5-PFK与材料之间的材料相容性进行调查，才能确定长期行为。本文基于密度泛函理论，探讨了C5-PFK与电气设备中常见的金属材料铜之间的相互作用。我们发现，C5-PFK分子中的O原子与Cu（1 1 1）表面之间的相互作用很强。F原子与Cu（1 1 1）表面的相互作用较弱，属于物理吸附。