C₄F₇N is under wide consideration as an environment-friendly gas insulating medium to replace the strong greenhouse gas SF₆ using in medium-voltage and high-voltage gas insulated equipment. At present, there are few reports on the compatibility between C₄F₇N characteristic decomposition products and materials used in the equipment. Investigations about the material compatibility between new gas and materials used in equipment are required to decide about a long term behavior. In this paper, we studied the interaction between characteristic decomposition products of C₄F₇N and copper, silver based on the density functional theory. The adsorption energy, charge transfer and density of states of C₂F₅CN, CF₃CN, COF₂, CF₄ gas molecules adsorbed on Cu (1 1 1) and Ag (1 1 1) surfaces were obtained. It was found that the interaction between C₂F₅CN, CF₃CN and Cu (1 1 1) is stronger than that of COF₂ and CF₄. But there is no chemical bond formation process occurs between gas molecules and Cu (1 1 1) surface. And the interaction between characteristic decomposition products of C₄F₇N with Ag (1 1 1) is weaker than that of Cu (1 1 1). Relevant results not only reveal the interaction between C₄F₇N decomposition products and copper, silver, but also provide guidance for the engineering application and long term behavior assessment of C₄F₇N gas mixture.

C ₄ F ₇ N被广泛认为是一种环境友好的气体绝缘介质，可替代中压和高压气体绝缘设备中使用的强温室气体SF ₆。目前，关于C ₄ F ₇ N特征分解产物与设备所用材料之间相容性的报道很少。需要研究新气体与设备中使用的材料之间的材料兼容性，以决定长期行为。在本文中，我们研究了C ₄ F ₇特征分解产物之间的相互作用N和铜，银基于密度泛函理论。获得了吸附在Cu（1 1 1）和Ag（1 1 1）表面上的C ₂ F ₅ CN，CF ₃ CN，COF ₂，CF ₄气体分子的吸附能，电荷转移和状态密度。发现C ₂ F ₅ CN，CF ₃ CN和Cu（1 1 1）之间的相互作用强于COF ₂和CF ₄。但是，在气体分子和Cu（1 1 1）表面之间没有化学键形成过程发生。与C ₄ F ₇特征分解产物之间的相互作用含Ag（1 1 1）的N弱于Cu（1 1 1）的N。相关结果不仅揭示了C ₄ F ₇ N分解产物与铜，银之间的相互作用，而且为C ₄ F ₇ N混合气的工程应用和长期性能评估提供了指导。