Oxidation Decomposition Mechanism of HFO-1234ze(E) Based on ReaxFF Molecular Dynamic Simulation

The oxidation decomposition mechanism of HFO-1234ze(E) was studied by Density functional theory (DFT) and ReaxFF simulations. The initial reaction and main products of HFO- 1234ze(E) were analyzed. The effect of temperature and the number of HFO-1234ze(E) on the oxidation decomposition was explored. The initial reaction is mainly the homolytic reaction of HFO-1234ze(E). The radicals generated in the initial reaction stage mainly are F, H and CF3 radicals. O2 mainly reacts with the radicals generated by the initial reaction. The main products of oxidation decomposition for HFO-1234ze(E) are HF, CO, CO2, COF and COF2, which are consistent with the experimental results in the reference. Increasing the temperature will promote the generation of CF3 radicals and CO molecules, but inhibit the generation of COF radicals. Increasing the initial number of HFO-1234ze(E) has no significant effect on the proportion of consumed HFO-1234ze(E) to the initial number, but the number of HF produced is proportional to the initial number of HFO- 1234ze(E). This study will help to understand mechanism of oxidation decomposition of working fluids HFO from the molecular scale. © 2021, Science Press. All right reserved.