Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)

YAN Shi; LI Sijia; WANG Jiayue; KONG Xiaming; HUANG Jinbao; WANG Hong; OU Jiankai; CHENG Hao; LI Xinsheng

doi:10.11949/0438-1157.20260057

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Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)

更新时间：2026-05-25

- Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)
- CIESC Journal (2026)
- 作者机构：
  
  1.贵州民族大学物理与机电工程学院，贵州贵阳 550025
  2.贵州民族大学工程技术人才实践训练中心，贵州贵阳 550025
  3.华南理工大学分析测试中心，广东广州 510641
  4.广西大学资源环境与材料学院，广西南宁 530004
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20260057
  CLC： TQ 519
- Received：13 January 2026，
  
  Revised：2026-05-25，
  
  Accepted：25 May 2026，
- 稿件说明：
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YAN Shi, LI Sijia, WANG Jiayue, et al. Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)[J/OL]. CIESC Journal, 2026.
DOI：

YAN Shi, LI Sijia, WANG Jiayue, et al. Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)[J/OL]. CIESC Journal, 2026. DOI： 10.11949/0438-1157.20260057.

摘要

丙烯腈–丁二烯–苯乙烯共聚物（ABS）是具有优良综合性能的工程塑料，但其在燃烧过程中易释放有害污染物，造成环境污染。本研究采用密度泛函理论M06-2X/6-311G(d)方法，对ABS氧化降解机理进行了量子化学理论研究，设计了可能的氧化降解路径，对各反应的中间体、过渡态及产物进行了几何结构优化和频率计算以获得热力学与动力学参数，提出了丙烯腈-丁二烯-苯乙烯共聚物氧化降解产物的演化机理。计算结果表明：ABS二聚体与氧气进行反应的过程中，氧气抽取氢原子生成HO

•与ABS二聚体自由基（R5~R11），该反应的吸热量为174.3~229.5 kJ/mol。•OH的参与能够降低反应活化能，使反应更易于进行，•OH引发氧化降解中主要基元反应步的反应能垒为14.5~30.3 kJ/mol。丙烯腈-丁二烯-苯乙烯共聚物热氧化降解能够生成酮、醛、酚及环氧化物等特征产物，在反应过程中，初始反应过程以分子内氢转移反应为主要反应通道，OH-消除反应、环化反应和β-裂解反应在后续反应中起重要作用。

Abstract

Acrylonitrile-butadiene-styrene copolymer (ABS) is an industrial plastic with

excellent comprehensive properties

but it is easy to release harmful pollutants during combustion

causing environment pollution. In this study

the oxidative degradation mechanism of ABS was studied by quantum chemistry theory using density functional theory M06-2X/6-311G(d) method. The possible oxidation degradation pathways were designed

and the geometric structure optimization and frequency calculation of various intermediates

transition states and products of the reaction were performed to obtain the thermodynamic and kinetic parameter

and the evolutionary mechanism of the ABS oxidative degrading products was proposed. The calculation results show that in the process of the reaction of ABS dimers with oxygen

oxygen extracted hydrogen atoms to form Hydroperoxyl (HO

•) and ABS dimers free radicals (R5~R11)

and the heat absorption of the reaction was 174.3~229.4 kJ/mol. Hydroxyl radical (•OH) can reduce the activation energy of the reaction and make the reaaction easier. The reaction energy barrier range of the unit reaction step is 14.5~30.3 kJ/mol. The thermal oxidative degradation of ABS can generate characteristic products such as ketones

aldehydes

phenols and epoxides. During the reaction process

the initial reaction mainly proceeds through intramolecular hydrogen transfer reactions. The OH-elimination reaction

cyclization reaction and β-cleavage reaction play important roles in the subsequent reactions.

关键词

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references

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