Interactions Of C5f10o Molecule With Cu (110) And (100) Surfaces Based On Density Functional Theory

This paper based on density functional theory (DFT) investigate the interaction of C5-PFK molecule with Cu (110) and (100) surfaces, in order to analyze the chemical compatibility of Cu metal in the environment of C5F10O (C5-PFK) insulation gas. The frontier molecular orbital theory implies that the C = O group in the C5-PFK molecule can interact strongly with the Cu surfaces. The results show that both Cu (110) and (100) surfaces have strong interactions with the C5-PFK molecule, showing chemisorption of the molecule, with E ad of 1.17 and 1.03 eV, respectively. Meanwhile, the C5-PFK molecule performs strong electron-accepting behavior in the interactions, which captures 0.262 and 0.204 e from the Cu (110) and (100) surface, respectively. Even though, the geometric and electronic properties of Cu surface are not largely impacted, as supported by the basically unchanged morphologies and DOS curves of Cu surfaces before and after gas adsorption. These findings manifest the favorable stability and compatibility of Cu metal in the C5-PFK environment. Our work uncovers the safe operation of C5-PFK immersed insulation devices with Cu-based generatrix and shell in a long running, which is of great significance to guarantee the safe operation of the power system.