A Quantum Mechanism Study of the C-C Bond Cleavage to Predict the Bio-Catalytic Polyethylene Degradation

文献类型： 外文期刊

第一作者： Xu, Junyu

作者： Xu, Junyu;Cui, Ziheng;Nie, Kaili;Xu, Haijun;Tan, Tianwei;Liu, Luo;Cao, Hao;Jiang, Min

作者机构：

关键词： polyethylene; oxidation; carbon-carbon bond cleavage; quantum mechanism; bond dissociation energy (BDE)

期刊名称：FRONTIERS IN MICROBIOLOGY （ 影响因子：5.64； 五年影响因子：6.32 ）

ISSN： 1664-302X

年卷期： 2019 年 10 卷

页码：

收录情况： SCI

摘要： The growing amount of plastic solid waste (PSW) is a global concern. Despite increasing efforts to reduce the residual amounts of PSW to be disposed off through segregated collection and recycling, a considerable amount of PSW is still landfilled and the extent of PSW ocean pollution has become a worldwide issue. Particularly, polyethylene (PE) and polystyrene (PS) are considered as notably recalcitrant to biodegradation due to the carbon-carbon backbone that is highly resistant to enzymatic degradation via oxidative reactions. The present research investigated the catalytic mechanism of P450 monooxygenases by quantum mechanics to determine the bio-catalytic degradation of PE or PS. The findings indicated that the oxygenase-induced free radical transition caused the carbon-carbon backbone cleavage of aliphatic compounds. This work provides a fundamental knowledge of the biodegradation process of PE or PS at the atomic level and facilitates predicting the pathway of plastics' biodegradation by microbial enzymes.

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