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Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids
Ju, Zhaoyang1,2; Xiao, Weihua1; Lu, Xingmei2; Liu, Xiaomin2; Yao, Xiaoqian2; Zhang, Xiaochun2; Zhang, Suojiang2
Source PublicationRSC ADVANCES

Ionic liquids (ILs) present superior catalytic performance in the glycolysis of ethylene terephthalate (PET). To investigate the microscopic degradation mechanism of PET, density functional theory (DFT) calculations have been carried out for the interaction between ILs and dimer, which is considered to symbolize PET. We found that hydrogen bonds (H-bonds) play a critical role in the glycolysis process. In this study, 24 kinds of imidazolium-based and tertiary ammonium-based ILs were used to study the effect of different anions and cations on the interaction with PET. Natural bond orbital (NBO) analysis, atoms in molecules (AIM) and reduced density gradient (RDG) approaches were employed to make in-depth study of the nature of the interactions. It is concluded that the interaction of cations with dimer is weaker than that of anions and when the alkyl chain in the cations is replaced by an unsaturated hydrocarbon, the interaction will become stronger. Furthermore, anions play more important roles than cations in the actual interactions with dimer. When the hydrogen of methyl is replaced by hydroxyl or carboxyl, the interaction becomes weak for the amino acid anions and dimer. This work also investigates the interaction between dimer and ion pairs, with the results showing that anions play a key role in forming H-bonds, while cations mainly attack the oxygen of carbonyl and have a pi-stacking interaction with dimer. The comprehensive mechanistic study will help researchers in the future to design an efficient ionic liquid catalyst and offer a better understanding of the mechanism of the degradation of PET.

WOS HeadingsScience & Technology ; Physical Sciences
Indexed BySCI
WOS KeywordEthylene-glycol ; Hydrogen-bonds ; Polyethylene Terephthalate ; Supercritical Methanol ; Dihydrogen Bond ; Depolymerization ; Efficient ; Catalyst ; Density ; Waste
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China(21276255 ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; 91434203 ; 91434111 ; 51674234)
WOS IDWOS:000427502300037
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.China Agr Univ, Coll Engn, Beijing 100083, Peoples R China
2.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn,Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Ju, Zhaoyang,Xiao, Weihua,Lu, Xingmei,et al. Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids[J]. RSC ADVANCES,2018,8(15):8209-8219.
APA Ju, Zhaoyang.,Xiao, Weihua.,Lu, Xingmei.,Liu, Xiaomin.,Yao, Xiaoqian.,...&Zhang, Suojiang.(2018).Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids.RSC ADVANCES,8(15),8209-8219.
MLA Ju, Zhaoyang,et al."Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids".RSC ADVANCES 8.15(2018):8209-8219.
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