Investigation on the formation mechanism of main products from TBBPA pyrolysis using DFT method

Mu, Xin; Wang, Yao; Huang, Jinbao; Lan, Lin; Wang, Hong; Xu, Wei; Li, Xinsheng

doi:10.1016/j.chemosphere.2023.138045

Cited by 18 publications

(2 citation statements)

References 32 publications

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“…65 During the decomposition of TBBA, aromatic C–O bonds from the phenolic and alcohol compounds are shown by the absorption peaks at 2165–2220 cm −1 and 2700 cm −1 . 66,67…”

Section: Resultsmentioning

confidence: 99%

Degradation of tetrabromobisphenol A (TBBA) with calcium hydroxide: a thermo-kinetic analysis

et al. 2023

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“…65 During the decomposition of TBBA, aromatic C–O bonds from the phenolic and alcohol compounds are shown by the absorption peaks at 2165–2220 cm −1 and 2700 cm −1 . 66,67…”

Section: Resultsmentioning

confidence: 99%

Degradation of tetrabromobisphenol A (TBBA) with calcium hydroxide: a thermo-kinetic analysis

et al. 2023

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“…Initial cleavages of the C–CH 3 bond, aromatic C–Br bonds, and formed isopropylidene offer complex interactions to form HBr/Br 2 and various brominated and phenolic compounds through free radical mechanisms . The DFT study on the pyrolysis of TBBPA, as a model compound in PCBs, reveals that the initial pyrolysis of TBBPA originates from the cleavage of C–CH 3 with the lowest bond dissociation energy. , The debromination proceeds through keto-enol tautomerization reactions, followed by the rupture of C–Br bonds on cyclohexadienone rather than through direct C–Br bond breakage. , A barrierless hydrogen abstraction of phenolic hydroxyl groups by Br radicals generates HBr.…”

Section: Recent Advancements In Thermochemical Treatmentsmentioning

confidence: 99%

Recent Advancements in Pyrolysis of Halogen-Containing Plastics for Resource Recovery and Halogen Upcycling: A State-of-the-Art Review

Ma,

Kumagai,

Saito

et al. 2024

Environ. Sci. Technol.

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Plastic waste has emerged as a serious issue due to its impact on environmental degradation and resource scarcity. Plastic recycling, especially of halogen-containing plastics, presents challenges due to potential secondary pollution and lower-value implementations. Chemical recycling via pyrolysis is the most versatile and robust approach for combating plastic waste. In this Review, we present recent advancements in halogen-plastic pyrolysis for resource utilization and the potential pathways from "reducing to recycling to upcycling" halogens. We emphasize the advanced management of halogen-plastics through copyrolysis with solid wastes (waste polymers, biomass, coal, etc.), which is an efficient method for dealing with mixed wastes to obtain high-value products while reducing undesirable substances. Innovations in catalyst design and reaction configurations for catalytic pyrolysis are comprehensively evaluated. In particular, a tandem catalysis system is a promising route for halogen removal and selective conversion of targeted products. Furthermore, we propose novel insights regarding the utilization and upcycling of halogens from halogen-plastics. This includes the preparation of halogen-based sorbents for elemental mercury removal, the halogenation−vaporization process for metal recovery, and the development of halogendoped functional materials for new materials and energy applications. The reutilization of halogens facilitates the upcycling of halogen-plastics, but many efforts are needed for mutually beneficial outcomes. Overall, future investigations in the development of copyrolysis and catalyst-driven technologies for upcycling halogen-plastics are highlighted.

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Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study

Ou,

Zhao,

Long

et al. 2024

Computational and Theoretical Chemistry

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Investigation on the formation mechanism of main products from TBBPA pyrolysis using DFT method

Cited by 18 publications

References 32 publications

Degradation of tetrabromobisphenol A (TBBA) with calcium hydroxide: a thermo-kinetic analysis

Degradation of tetrabromobisphenol A (TBBA) with calcium hydroxide: a thermo-kinetic analysis

Recent Advancements in Pyrolysis of Halogen-Containing Plastics for Resource Recovery and Halogen Upcycling: A State-of-the-Art Review

Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study

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