Abstract
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 C 5 F 10 O (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.
Highlights
Sulfur hexafluoride (SF6) has been applied as an insulation medium in the electrical engineering for a long time due to its extraordinary insulating and arc-extinguishing performances [1]–[3]
This work sheds light on the fundamental insight into the compatibility of Cu metal in the C5-PFK environment, and puts forward that the C5-PFK immersed insulation devices can work safely in a long running with Cu-prepared generatrix or the shell of the devices, which is advantageous for the safe operation of the power system
In this work, we using density function theory (DFT) method investigate the interaction between C5-PFK molecule and Cu (110) & (100) surface in order to analyze the compatibility and stability of Cu metal in the environment of such insulation gas
Summary
Sulfur hexafluoride (SF6) has been applied as an insulation medium in the electrical engineering for a long time due to its extraordinary insulating and arc-extinguishing performances [1]–[3]. Y. Xia et al.: Interactions of C5F10O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on DFT in the electrical equipment is significant to verify the possible application of C5-PFK as the insulation medium and the safe operation of the power system in a long running. Xia et al.: Interactions of C5F10O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on DFT in the electrical equipment is significant to verify the possible application of C5-PFK as the insulation medium and the safe operation of the power system in a long running For this end, Li et al theoretical studied the interaction between the C5-PFK molecule and the Cu (111) surface to illustrate its compatibility with Cu metal [14]. Our calculations can provide guidance for a prediction of the lifetime of the electrical equipment using C5-PFK gas
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