HFO-1234ze(Z)热解机理的DFT 研究

he reaction pathways of thermal decomposition of 1,1,1,3-tetrafluoro-1-propeneHFO-1234ze(Z), CF3CH=CHFwerepresented to investigate the formation mechanism of some possible products(CF3H, CF4, HF) by using density function theory (DFT)simulations. The results point out that CF3 is the most preferred product in homolytic cleavage reaction with the lowest energy barrier of210.25 kJ/mol. F radical is hard to be generated during thermal decomposition processes because of its higher energy barrier. Insubsequent radical attacking chain reactions, a lower energy barrier (64.23 kJ/mol) is required to form CF3H. CF4 and HF will begenerated with higher energy barriers. Our work presents the mechanism of thermal decomposition of HFO-1234ze from a moleculelevel and provides a reference for studying the thermal stability of organic working fluids.