丙烯腈-丁二烯-苯乙烯共聚物（ABS）氧化降解机理研究

颜诗; 李思佳; 王嘉悦; 孔夏鸣; 黄金保; 汪红; 欧建开; 程皓; 李新生

doi:10.11949/0438-1157.20260057

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丙烯腈-丁二烯-苯乙烯共聚物（ABS）氧化降解机理研究

热力学 | 更新时间：2026-05-25

- 丙烯腈-丁二烯-苯乙烯共聚物（ABS）氧化降解机理研究
- Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)
- 化工学报 2026年
- 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：
  
  颜诗（2002-），女，硕士研究生，shiyan20241007@126.com
  黄金保（1976-），男，博士，教授，huangjinbao76@126.com
- 基金信息：
  
  贵州省基础研究计划面上项目 (黔科合基础MS[2026]308, 307);贵州省高等学校特色重点实验室建设项目(黔教合KY字[2021]003)
- DOI：10.11949/0438-1157.20260057
  中图分类号： TQ 519
- 收稿：2026-01-13，
  
  修回：2026-05-25，
  
  录用：2026-05-25，
- 稿件说明：
移动端阅览
颜诗, 李思佳, 王嘉悦, 等. 丙烯腈-丁二烯-苯乙烯共聚物（ABS）氧化降解机理研究[J/OL]. 化工学报, 2026.

YAN Shi, LI Sijia, WANG Jiayue, et al. Investigation into Oxidative Degradation Mechanism of Acrylonitrile-Butadiene-Styrene Copolymer (ABS)[J/OL]. CIESC Journal, 2026.
颜诗, 李思佳, 王嘉悦, 等. 丙烯腈-丁二烯-苯乙烯共聚物（ABS）氧化降解机理研究[J/OL]. 化工学报, 2026. DOI： 10.11949/0438-1157.20260057.

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

Keywords

references

Jung S M . Recent progress in sustainable recycling of waste acrylonitrile–butadiene–styrene (ABS) plastics [J ] . Sustainability , 2025 , 17 ( 19 ): 8742 .

Alwakeel S , El Boarei N F , El-Mosallamy E H , et al . Scalable palladium and tin-free pretreatment for direct nickel electroplating of acrylonitrile-butadiene-styrene plastics [J ] . Thin Solid Films , 2026 , 833 : 140832 .

Moure Abelenda A , Aiouache F . Microfactory design for valorization of E-waste plastics (acrylonitrile-butadiene-styrene, polycarbonate, and polypropylene) on additive manufacturing sector [J ] . Recycling , 2023 , 8 ( 3 ): 46 .

Dong L P , Dong J J , Zhi W W . Sustainable plastic recovery system from end-of-life air conditioners: Integrating electrostatic sorting with mechanical recycling [J ] . Total Environment Engineering , 2025 , 5 : 100051 .

Tenhunen-Lunkka A , Rommens T , Vanderreydt I , et al . Greenhouse gas emission reduction potential of European union’s circularity related targets for plastics [J ] . Circular Economy and Sustainability , 2023 , 3 ( 1 ): 475 - 510 .

Kousaiti A , Hahladakis J N , Savvilotidou V , et al . Assessment of tetrabromobisphenol-A (TBBPA) content in plastic waste recovered from WEEE [J ] . Journal of Hazardous Materials , 2020 , 390 : 121641 .

Consonni S , Viganò F . Material and energy recovery in integrated waste management systems: The potential for energy recovery [J ] . Waste Management , 2011 , 31 ( 9/10 ): 2074 - 2084 .

Zhao Y B , Lv X D , Yang W D , et al . Laboratory simulations of the mixed solvent extraction recovery of dominate polymers in electronic waste [J ] . Waste Management , 2017 , 69 : 393 - 399 .

Adu J T , Aneke F I . Evaluation of heavy metal contamination in landfills from e-waste disposal and its potential as a pollution source for surface water bodies [J ] . Results in Engineering , 2025 , 25 : 104431 .

Yang X N , Sun L S , Xiang J , et al . Pyrolysis and dehalogenation of plastics from waste electrical and electronic equipment (WEEE): a review [J ] . Waste Management , 2013 , 33 ( 2 ): 462 - 473 .

Sondh S , Upadhyay D S , Patel S , et al . A strategic review on Municipal Solid Waste (living solid waste) management system focusing on policies, selection criteria and techniques for waste-to-value [J ] . Journal of Cleaner Production , 2022 , 356 : 131908 .

Jung C H , Matsuto T , Tanaka N , et al . Metal distribution in incineration residues of municipal solid waste (MSW) in Japan [J ] . Waste Management , 2004 , 24 ( 4 ): 381 - 391 .

Konarzewski M , Durejko T , Łazińka M , et al . Thermo-oxidative aging of the polyoxymethylene (POM), acrylonitrilebutadiene–styrene (ABS) and polycarbonate (PC) polymersa–comparative study [J ] . Journal of Polymer Research , 2022 , 29 ( 6 ): 236 .

Ghaemy M , Scott G . Photo-and thermal oxidation of ABS: Correlation of loss of impact strength with degradation of the rubber component [J ] . Polymer Degradation and Stability , 1981 , 3 ( 3 ): 233 - 242 .

Suzuki M , Wilkie C A . The thermal degradation of acrylonitrile-butadiene-styrene terpolymei as studied by TGA/FTIR [J ] . Polymer Degradation and Stability , 1995 , 47 ( 2 ): 217 - 221 .

Salman S R , Al-Shama’a N D . Effect of thermal aging on the optical properties of ABS plastics [J ] . Polymer-Plastics Technology and Engineering , 1991 , 30 ( 4 ): 343 - 349 .

Shimada J , Kabuki K . The mechanism of oxidative degradation of ABS resin. Part II. The mechanism of photooxidative degradation [J ] . Journal of Applied Polymer Science , 1968 , 12 ( 4 ): 671 - 682 .

Huang J B , Tai L M , Yan S , et al . Theoretical and experimental research on degradation mechanism of acrylonitrile-butadiene-styrene copolymer (ABS) [J ] . Journal of Analytical and Applied Pyrolysis , 2026 , 194 : 107541 .

Wang Y , Liu C Y , Jia L Y , et al . On-line photoionization mass spectrometric study of the catalytic pyrolysis of acrylonitrile-butadiene-styrene copolymer over HZSM-5, HUSY and Al-MCM-41 [J ] . Fuel , 2022 , 307 : 121937 .

M.J. Frisch , G.W. Trucks , H.B. Schlegel , G.E. Scuseria , M.A. Robb , J.R. Cheeseman , G. Scalmani , V. Barone , B. Mennucci , G.A. Petersson , H. Nakatsuji , M. Caricato , X. Li , H. P. Hratchian , A.F. Izmaylov , J. Bloino , G. Zheng , J.L. Sonnenberg , M. Hada , Gaussian 16 (Revision A. 03 ), Gaussian Inc WallingfordCT 2016.

Zhao Y , Truhlar D G . Density functionals with broad applicability in chemistry [J ] . Accounts of Chemical Research , 2008 , 41 ( 2 ): 157 - 167 .

Chen Z R , Li Y , He Z R , et al . Theoretical investigations on charge transport properties of tetrabenzo [a, d, j, m] coronene derivatives using different density functional theory functionals (B3LYP, M06-2X, and wB97XD) [J ] . Journal of Chemical Research , 2019 , 43 ( 7/8 ): 293 - 303 .

Canneaux S , Bohr F , Henon E . KiSThelP: a program to predict thermodynamic properties and rate constants from quantum chemistry results [J ] . Journal of Computational Chemistry , 2014 , 35 ( 1 ): 82 - 93 .

Wigner E . Calculation of the rate of elementary association reactions [J ] . The Journal of Chemical Physics , 1937 , 5 ( 9 ): 720 - 725 .

Bao J L , Truhlar D G . Variational transition state theory: theoretical framework and recent developments [J ] . Chemical Society Reviews , 2017 , 46 ( 24 ): 7548 - 7596 .

Wang L , Chen Y W , Yao L . Theoretical studies and anharmonic effect analysis on the reaction mechanism of 3-methyl-1-butanol with OH radical [J ] . AIP Advances , 2024 , 14 ( 6 ): 065118- .

Ge X Y , Yin Y Y , Sun J H , et al . OH radical-initiated single-electron transfer for accelerated degradation via carbocation intermediates [J ] . Chemical Science , 2023 , 14 ( 8 ): 2229 - 2236 .

Arathala P , Musah R A . Computational study investigating the atmospheric oxidation mechanism and kinetics of dipropyl thiosulfinate initiated by OH radicals and the fate of propanethiyl radical [J ] . The Journal of Physical Chemistry A , 2020 , 124 ( 40 ): 8292 - 8304 .

Du H , Komuro A , Seki Y , et al . Mechanism behind polypropylene surface modifications by OH radicals: an experimental study [J ] . Applied Surface Science , 2024 , 648 : 159086 .

Vesel A , Zaplotnik R , Primc G , et al . Evolution of surface functional groups and aromatic ring degradation upon treatment of polystyrene with hydroxyl radicals [J ] . Polymer Degradation and Stability , 2023 , 218 : 110582 .

Xi Z L , Chu Y J , Chen T , et al . Mechanistic studies on the oxidation reaction of n-pentane [J ] . Journal of Molecular Liquids , 2024 , 414 : 126004 .

Gesner B D . Environmental surface effects on ABS resins [J ] . Journal of Applied Polymer Science , 1965 , 9 ( 11 ): 3701 - 3706 .

Zlatkevich L . Chemiluminescence apparatus and method for studying thermal oxidative stability of polymers [J ] . Polymer Engineering & Science , 1984 , 24 ( 18 ): 1421 - 1428 .

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