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.

中文翻译：

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HFO1234zeE/N2混合气体分解机理研究

HFO1234zeE 是一种环保气体，有可能取代六氟化硫 (SF6)。因此，对 HFO1234zeE 气体混合物的击穿和分解特性进行了研究。进行了20% HFO1234zeE/80% N2混合气体在不同电场下的击穿实验，从绝缘强度方面验证了用HFO1234zeE替代SF6的可行性。基于密度泛函理论，得到了HFO1234zeE分子的最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)波函数分布。根据前沿轨道理论，分子中可能发生反应的位置可能发生在碳-碳双键和碳-氢键处。而且，采用反应力场-分子动力学（ReaxFF-MD）模拟20% HFO1234zeE/80% N2混合气体的分解，研究温度和压力对分解反应的影响，分析主要分解路径. 研究结果表明，主要分解产物为C2F2、CN、CNF、H、N、F和HN2。随着温度和压力的增加，分解的分子数增加。结论为HFO1234zeE的应用提供了理论依据。随着温度和压力的增加，分解的分子数增加。结论为HFO1234zeE的应用提供了理论依据。随着温度和压力的增加，分解的分子数增加。结论为HFO1234zeE的应用提供了理论依据。