Thermodynamic consideration for the formation of polybrominated dibenzo-p-dioxins and furans

Etsuro Shibata, Xian Wei Li, Mariusz Grzegorz Grabda, Takashi Nakamura

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Polybrominated dibenzo-p-dioxins and furans (PBDDs/PBDFs) and the mixed brominated/chlorinated congeners (PXDDs/PXDFs) are much less understood than their chlorinated analogues (PCDDs/PCDFs). In particular, there is very little experimental data on their physicochemical properties and formation behavior. The practical purpose of the study was to obtain a consistent set of thermodynamic values for PBDDs/PBDFs and PXDDs/PXDFs, and, using these values, to consider their formation behaviors in the flue gas from flame retardant combustion. Thus, for all known PBDDs/PBDFs and 339 PXDDs, we calculated various thermodynamic properties (heat capacity, entropy, enthalpy and Gibbs free energy of formation) in the gaseous state using density functional theory (DFT). Using their calculated free energies of formation, we then conducted a thermodynamic simulation of their formation in combustion flue gas.

Original languageEnglish
Title of host publicationREWAS'04 - Global Symposium on Recycling, Waste Treatment and Clean Technology - Proceedings
EditorsI. Gaballah, B. Mishra, R. Solozabal, M. Tanaka
Pages2263-2273
Number of pages11
Publication statusPublished - 2005 Dec 1
Externally publishedYes
EventREWAS'04 - Global Symposium on Recycling, Waste Treatment and Clean Technology - Madrid
Duration: 2004 Sep 262004 Sep 29

Other

OtherREWAS'04 - Global Symposium on Recycling, Waste Treatment and Clean Technology
CityMadrid
Period04/9/2604/9/29

ASJC Scopus subject areas

  • Engineering(all)

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