DFT study on the depolymerization of PET by Ca-catalyzed glycolysis reaction model
Issued Date
2024-08-15
Resource Type
ISSN
24058440
Scopus ID
2-s2.0-85199182023
Journal Title
Heliyon
Volume
10
Issue
15
Rights Holder(s)
SCOPUS
Bibliographic Citation
Heliyon Vol.10 No.15 (2024)
Suggested Citation
Arunphacharawit A., Poonsawat T., Meechai T., Chaicharoenwimolkul Chuaitammakit L., Somsook E. DFT study on the depolymerization of PET by Ca-catalyzed glycolysis reaction model. Heliyon Vol.10 No.15 (2024). doi:10.1016/j.heliyon.2024.e34666 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/100056
Title
DFT study on the depolymerization of PET by Ca-catalyzed glycolysis reaction model
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Abstract
Poly(ethylene terephthalate) (PET) is the most common plastics produced for applications in food and drinking containers. It is degraded to valuable product by several methods. Glycolysis of PET gains bis(2-hydroxyethylene) terephthalate (BHET) as the main product utilized as plasticizer. Calcium catalysts, Ca2+ and Ca(OH)2∙2H2O were explored to study the mechanism of PET cleavage by DFT calculations at B3LYP/6-311++G** level. Two possible pathways, coordination, and non-coordination of ethylene glycol on the calcium in glycolysis reaction, have been investigated. In addition, poly(ethylene furanoate) (PEF), considered as a sustainable polymer with the similar functional properties, was chose for the comparison of conformational structures with PET. The understanding of the relationship between PET (and PEF) structures and calcium catalysts is useful for the future development of linear sustainable polyesters.
