Molecular Insights into the Insulating and Pyrolysis Properties of Environmentally Friendly PMVE/CO2 Mixtures: A Collaborative Analysis Based on Density Functional Theory and Reaction Kinetics

Perfluoromethyl vinyl ether (PMVE) has recently emerged as a promising environmentally friendly insulating gas with potential for practical applications in the power industry. When mixed with CO2, the PMVE/CO2 mixture exhibits an elevated liquefaction temperature and enhanced insulation performance, making it suitable for engineering use. In this study, density functional theory (DFT) calculations were employed to investigate the reactive sites of PMVE molecules. The results indicate that the C2–O and C3–O bonds are the most susceptible to breakage, highlighting their high reactivity. The optimal insulation performance of the PMVE/CO2 mixture is achieved at a CO2 concentration of approximately 60%, with significant molecular decomposition observed at temperatures exceeding 2600 K. The primary decomposition products include C2F2, COF3, COF2, F, C2F3, CO, CF3, and C2F4. Both high temperature and elevated CO2 content accelerate the decomposition process. These findings provide valuable insights into the insulation properties and thermal stability of the PMVE/CO2 system, offering theoretical support for its potential application in eco-friendly high-voltage insulation technologies.