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通过密度泛函理论(DFT)对1,1,1,3-四氟丙烯(HFO-1234ze(Z),CF_3CH=CHF)的热解反应路径进行研究,对可能得热解产物(CF_3H,CF_4,HF)进行了分析。结果表明:在均裂反应中,CF_3自由基最易生成,其活化能为210.25 kJ mol~(-1)。相比之下,由于较高的活化能,F自由基最难产生。在随后的链式反应中,生成CF_3H所需的活化能最低为64.23kJ mol~(-1)。而生成CF_4和HF所需的活化能较高。本文从分子尺度研究了HFO-1234ze的热解机理并为研究有机工质的热稳定性提供了参考。
The pyrolysis reaction pathways of 1,1,1,3-tetrafluoropropene (HFO-1234ze (Z) and CF_3CH = CHF) were studied by means of density functional theory (DFT). The possible pyrolysis products (CF_3H, CF_4 , HF) were analyzed. The results show that CF 3 radical is most likely to form in the homogenization reaction and its activation energy is 210.25 kJ mol -1. In contrast, F radicals are the hardest to produce due to the higher activation energy. In the subsequent chain reaction, the minimum required activation energy for the formation of CF_3H was 64.23 kJ mol ~ (-1). The activation energy required to generate CF_4 and HF is higher. In this paper, the pyrolysis mechanism of HFO-1234ze was studied at molecular scale and provided a reference for the study of thermal stability of organic solvents.