In this research, Fe³⁺, Al³⁺, and Cu²⁺ containing MOFs were synthesized and added into polyethylene terephthalate (PET), respectively, namely Fe-MOF-PET, Al-MOF-PET, and Cu-MOF-PET. Fe-MOF-PET was studied as the model sample to discuss the effect of metal cations of MOF on the thermal degradation mechanism. It indicated that Fe³⁺ would coordinate with the CO of PET and attract the C–O bond of the ester group to occur the homolytic reaction according to quantum chemical simulation combining the experimental data, including the pyrolysis chromatography-mass spectrometry (Py-GC-MS) and thermogravimetric infrared spectroscopy (TG-IR). Furthermore, the thermal degradation reaction of Fe³⁺ as the standard pathway was applied to predict flame retardant properties of different MOF-PET composites. The flame retardant order, Fe-MOF-PET > Al-MOF-PET > Cu-MOF-PET, was also successfully proved by the cone calorimeter (CONE), limiting oxygen index (LOI), and vertical flame test (VFT), respectively. The worse result of Cu²⁺ was attributed to the “one point” fracture reaction pathway of Cu-MOF-PET, which was different from the “two points” fracture of Fe-MOF-PET and Al-MOF-PET. This research provided an effective tool for predicting the flame retardant properties of MOFs in different polymer matrix using density functional theory (DFT).

本研究合成了含Fe ³⁺、Al ³⁺和Cu ²⁺的MOF，并将其添加到聚对苯二甲酸乙二醇酯（PET）中，分别为Fe-MOF-PET、Al-MOF-PET和Cu-MOF-PET . 以Fe-MOF-PET为模型样品，探讨MOF金属阳离子对热降解机理的影响。^{根据量子化学模拟}结合实验数据，包括热解色谱-质谱（Py- GC-MS) 和热重红外光谱 (TG-IR)。此外，Fe ^{3+的热降解反应}作为标准途径，应用于预测不同 MOF-PET 复合材料的阻燃性能。阻燃顺序为Fe-MOF-PET > Al-MOF-PET > Cu-MOF-PET，也通过锥形量热仪（CONE）、极限氧指数（LOI）和垂直燃烧试验（VFT）成功证明，分别。^{Cu 2+}较差的结果归因于Cu-MOF-PET的“一点”断裂反应途径，这不同于Fe-MOF-PET和Al-MOF-PET的“双点”断裂。该研究为使用密度泛函理论 (DFT) 预测不同聚合物基体中 MOF 的阻燃性能提供了有效工具。