DFT study of atmospheric characteristics of CF3SO2F: the fungibility of the insulation gas of SF6

Abstract

Due to the significant greenhouse effect of SF₆, CF₃SO₂F has emerged as a potential alternative that meets the requirements for insulation gases in high-voltage electrical equipment. Herein, the atmospheric lifetime and global warming potential (GWP) of CF₃SO₂F were evaluated based on its interactions with hydroxide radicals (·OH) using theoretical calculations. By employing the Monte Carlo method, we constructed molecular structures of SF₆–H₂O and CF₃SO₂F–H₂O as mixed-gas systems to simulate the dissociation of these insulation gases under atmospheric conditions. The adversative efficiency (RE) of CF₃SO₂F was determined to be 0.177 W (m² ppbv)⁻¹, with an atmospheric lifetime of 52.02 years and a GWP of 4320. The reactive models, developed using density functional theory (DFT) and Car–Parrinello molecular dynamics (CPMD), not only enable the determination of the dissociation pathway in the atmosphere, but also provide detailed insights into the interactions with ·OH based on the overall dynamic behaviour.