Study on the Decomposition Mechanism of the HFO1234zeE/N2 Gas Mixture

Abstract

HFO1234zeE is an environmental-friendly gas with the potential to replace sulfur hexafluoride (SF6). Therefore, research on the breakdown and decomposition characteristics of the HFO1234zeE gas mixture was conducted. The breakdown experiments of the 20% HFO1234zeE/80% N2 gas mixture under different electric fields were performed, and the feasibility of replacing SF6 with HFO1234zeE was verified in terms of insulation strength. Based on the density functional theory, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) wave function distributions of the HFO1234zeE molecule were obtained. According to the frontier orbital theory, the possible position of reaction in the molecule may occur at the carbon–carbon double bond and carbon–hydrogen bond. Moreover, reaction force field-molecular dynamics (ReaxFF-MD) was used to simulate the decomposition of the 20% HFO1234zeE/80% N2 gas mixture, the effect of the temperature and pressure on the decomposition reaction was studied, and the main decomposition paths were analyzed. The research results show that the main decomposition products are C2F2, CN, CNF, H, N, F, and HN2. With the increase in temperature and pressure, the number of molecules decomposed increases. The conclusions provide the theoretical basis for the application of HFO1234zeE.