The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry

Nagahiro Saito, Mituhito Hirota, Takahiro Ishizaki, Akio Fuwa

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

1 Citation (Scopus)

Abstract

Owing to their extremely high toxicity in the environment, the dioxins have been attracting social, technical and scientific attention in recent years. The authors theoretically had predicted the thermodynamics properties of all the dioxins via quantum chemistry and statistical thermodynamics and elucidated the generation-decomposition behavior of dioxins in the equilibrium calculation of C-H-O-Cl system. In actual combustion processes, it is said that metallic compounds have much influence on the dioxins behavior. The aim of this study is to reveal the roles of metallic compounds the generation-decomposition behavior of dioxins is revealed from the viewpoints of quantum chemistry. Especially, the catalytic effect of copper has been investigated for the reaction, 2HCl(g)→H2(g)+Cl2(g) and for the etherification reaction from precursors, which is Phenol(g) here, to dioxins. The catalytic role of Cu is shown to have much influence on the generation -decomposition of dioxins.

Original languageEnglish
Title of host publicationProceedings of the Second International Conference on Processing Materials for Properties
EditorsB. Mishra, C, Yamauchi, B. Mishra, C. Yamauchi
Pages727-732
Number of pages6
Publication statusPublished - 2000 Dec 1
Externally publishedYes
EventProceedings of the Second International Conference on Processing Materials for Properties - San Francisco, CA, United States
Duration: 2000 Nov 52000 Nov 8

Publication series

NameProceedings of the Second International Conference on Processing Materials for Properties

Conference

ConferenceProceedings of the Second International Conference on Processing Materials for Properties
CountryUnited States
CitySan Francisco, CA
Period00/11/500/11/8

ASJC Scopus subject areas

  • Engineering(all)

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