深入研究八氟-2-丁烯作为新型卤代烷替代品的灭火机理,International Journal of Quantum Chemistry

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深入研究八氟-2-丁烯作为新型卤代烷替代品的灭火机理
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2022-04-07 , DOI: 10.1002/qua.26913
Rourou Yu _{1,

2} , Wenhao Hu ₂ , Xingyu Wang ₁ , Xiao Zhang ₁ , Zhaoyang Tan ₂

Affiliation

由于哈龙对臭氧层的破坏严重，因此探索具有零臭氧消耗潜能值（ODP）的灭火剂具有重要意义。在分子结构水平上，Octafluoro-2-butene 具有特殊的氟原子排列，与已报道的全氟烷烃和氢氟乙烯 (HFO) 相比，具有更好的替代 Halon 的潜力。然而，作为一种新的卤代烷替代品，八氟-2-丁烯的灭火机理尚未得到研究。本文利用密度泛函理论(DFT)研究了Octafluoro-2-butene的热分解和灭火机理，并首次计算了各反应路径的速率常数。计算结果表明，八氟-2-丁烯产生大量灭火基团，主要灭火路径的速率常数较快。值得注意的是，灭火过程中没有产生燃烧自由基。此外，Octafluoro-2-butene 的热分解主要生成卤代烷烃，其与链状自由基的反应能力更强。理论结果表明Octafluoro-2-butene是一种很有前景的Halon替代品，其实用性可以进一步研究和综合评价。

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

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.

更新日期：2022-04-07

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