对苯二甲酸
二聚体
均分解
聚对苯二甲酸乙二醇酯
脱羧
脱碳
键裂
过渡状态
热分解
离解(化学)
密度泛函理论
化学
分解
光化学
化学分解
高分子化学
聚酯纤维
键离解能
材料科学
计算化学
物理化学
有机化学
激进的
催化作用
复合材料
作者
Jinbao Huang,Hanxian Meng,Xiaosong Luo,Xin Mu,Weiwei Xu,Li Jin,Baosheng Lai
出处
期刊:Chemosphere
[Elsevier]
日期:2021-11-29
卷期号:291: 133112-133112
被引量:51
标识
DOI:10.1016/j.chemosphere.2021.133112
摘要
The thermal degradation mechanisms of polyethylene terephthalate (PET) dimer were studied by the B3P86 density functional theory (DFT) approach at 6-31++G (d, p) base set in this paper. Seven possible reaction paths were designed and analyzed, and the thermodynamic parameters for all reactions were computed. The calculated results indicate that the bond dissociation energy values (BDEs) of C-C bonds on the main-chain are the smallest, followed by those of C-O bonds. The kinetics analysis indicates that the concerted reactions are obviously liable to occur rather than radical reactions in the initial thermal decomposition process. In the processes of initial reactions, all concerted reactions occurred by six-membered cyclic transition states (TSs) are more prone to carry out than those happened by four-membered cyclic transition states. The research results show that the primary products of PET dimer pyrolysis are terephthalic acid, vinyl terephthalate, CH3CHO and divinyl terephthalate. CH3CHO is mainly formed by a concerted reaction in the initial degradation process, and CO2 is mainly produced by the decarboxylation via a concerted reaction and CO is mainly produced by the decarbonylation of a radical in secondary degradation.
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