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

Jiankai Ou,

Lufang Zhao,

Yang Long

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1242, P. 114987 - 114987

Published: Nov. 12, 2024

Language: Английский

Degradation Mechanism of Decabromodiphenyl Ether: Reaction with Reactive Radicals and Formation Chemistry Of Polybrominated Dibenzo-P-Dioxins and Dibenzofurans DOI

Yang Long,

Liming Tai,

Shi Fang Yan

et al.

Published: Jan. 1, 2025

Despite decabromodiphenyl ether (BDE-209) has been banned from production and use as a brominated flame retardant, its threat to human ecological environment cannot still be ignored. Nevertheless, the mechanism of BDE-209 initiated by reactive radicals in thermochemical decomposition process remains unknown. The density functional theory (DFT) method is used study behavior with radical reactions formation polybrominated dibenzo-p-dioxins dibenzofurans (PBDD/Fs). results show that not prone self-decomposition due high BDEs (249.6 ~ 281.4 kJ/mol) HOMO-LUMO energy gap (7.10 eV). reaction three active free radicals, including •H, Br•, •OH, usually variety hypobromated products or important intermediates at low barriers (52.9, 54.3, 50.4 kJ/mol). OH-addition OH-abstraction form octabromodibenzo-p-dioxin, which further debrominated PBDDs. Ortho-phenyl-type generated eliminating ortho-Br crucial precursor for PBDD/Fs. most favorable pathway subsequent degradation ortho-phenyl-type IM10 → TS38 IM13. participation polymer materials increased toxic reason formed chain scission can easily extract atom BDE-209, thereby promoting (ortho-phenyl radical) induced explored help control substances during thermal treatment.

Language: Английский

Citations

0
Degradation mechanism of decabromodiphenyl ether: Reaction with reactive radicals and formation chemistry of polybrominated dibenzo-p-dioxins and dibenzofurans DOI

Yang Long,

Liming Tai,

Shi Fang Yan

et al.

Journal of Analytical and Applied Pyrolysis, Journal Year: 2025, Volume and Issue: unknown, P. 107139 - 107139

Published: April 1, 2025

Language: Английский

Citations

0
Multiscale mechanisms elucidation and kinetic modeling for polyethylene terephthalate separation pathways: A combined computational-experimental perspective on pyrolysis, hydrolysis, and alcoholysis processes DOI

Xiaosong Luo,

Qibin Li

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 133293 - 133293

Published: April 1, 2025

Language: Английский

Citations

0
Dioxin-Like Polychlorinated Biphenyls (dl-PCB) in Hydrochars and Biochars: Review of Recent Evidence, Pollution Levels, Critical Gaps, Formation Mechanisms and Regulations DOI Creative Commons
Łukasz Sobol, Arkadiusz Dyjakon, Bogdan Z. Dlugogorski

et al.

Journal of Hazardous Materials, Journal Year: 2024, Volume and Issue: 486, P. 136615 - 136615

Published: Nov. 22, 2024

Language: Английский

Citations

1
Insights into the oxidative degradation of decabromodiphenyl ethane initiated by •OH, HO2•, O3, and SO4−•: Mechanism, kinetics, and ecotoxicity evaluation DOI

Yang Long,

Shuang Tian,

Jinbao Huang

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: unknown, P. 130957 - 130957

Published: Dec. 1, 2024

Language: Английский

Citations

1
Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study DOI

Jiankai Ou,

Lufang Zhao,

Yang Long

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1242, P. 114987 - 114987

Published: Nov. 12, 2024

Language: Английский

Citations

0