Theoretical studies on bond dissociation enthalpies for model compounds of typical plastic polymers

8th International Conference on Environment Science and Engineering

生态环境科学

Huang, J.B.^1 ; Zeng, G.S.^2 ; Li, X.S.^3 ; Cheng, X.C.^1 ; Tong, H.^1

School of Mechatronics Engineering, Guizhou Minzu University, Guiyang

550025, China^1

Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang

330063, China^2

School of Resources, Environment and Materials, Guangxi University, Nanning

530004, China^3

关键词: Bond dissociation enthalpies;    Concerted reactions;    Degradation mechanism;    Density functional theory methods;    Homolytic cleavage;    Polyethylene terephthalates (PET);    Polyvinyl chloride (PVC);    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/167/1/012029/pdf
DOI  :  10.1088/1755-1315/167/1/012029

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

The polyethylene (PE), polypropylene (PP), polystyrene (PS), polyvinyl chloride (PVC), polyethylene terephthalate (PET), bisphenol A polycarbcconate (PC) comprise above 80% of plastic polymers. The bond dissociation enthalpies for model compounds of the six typical plastic polymers were calculated by using density functional theory methods, and the possible degradation mechanisms of these plastic polymers were proposed. The degradation of PE and PP is mainly main-chain random scission mechanism; the PS degradation is mainly zipper scission and main-chain random scission mechanism; the PVC degradation is mainly branched-chain scission mechanism; the PET and PC decompose mainly through C-O homolytic cleavage, C-C homolytic cleavage and concerted reaction.