In depth study on the fire‐extinguishing mechanism of Octafluoro ‐2‐butene as a new promising Halon substitute

作者：Rourou Yu, Wenhao Hu, Xingyu Wang, Xiao Zhang, Zhaoyang Tan · 发表于：International Journal of Quantum Chemistry · 年份：2022 · DOI：10.1002/qua.26913 · 被引用次数：8 · 研究领域：Atmospheric chemistry and aerosols、Atmospheric Ozone and Climate、Advanced Chemical Physics Studies

Abstract Due to the serious destruction of Halon to the ozone layer, it is significant to explore the fire‐extinguishing agent with zero ozone depletion potential (ODP). At the molecular structure level, Octafluoro‐2‐butene has a special arrangement of fluorine atoms, endowing itself with better potential to replace Halon than the reported perfluoroalkanes and hydrofluoroethylenes (HFOs). However, as a new Halon substitute, the fire‐extinguishing mechanism of Octafluoro‐2‐butene has not been studied. In this paper, the thermal decomposition and fire‐extinguishing mechanism of Octafluoro‐2‐butene were studied by density functional theory (DFT) and the rate constants of each reaction path were calculated for the first time. The calculation results show that Octafluoro‐2‐butene produces a large number of fire extinguishing groups and the rate constants of the main fire extinguishing paths are fast. Noteworthy, there is no combustion radical produced during extinguishing. In addition, the thermal decomposition of Octafluoro‐2‐butene mostly produced halogenated alkane with the better ability to react with chain radicals. The theoretical results show that Octafluoro‐2‐butene is a promising Halon substitute, and its practicability can be further studied and comprehensively evaluated.