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
    EventProceedings of the Second International Conference on Processing Materials for Properties - San Francisco, CA
    Duration: 2000 Nov 52000 Nov 8

    Other

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

    ASJC Scopus subject areas

    • Engineering(all)

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  • Cite this

    Saito, N., Hirota, M., Ishizaki, T., & Fuwa, A. (2000). The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry. In B. Mishra, C. Yamauchi, B. Mishra, & C. Yamauchi (Eds.), Proceedings of the Second International Conference on Processing Materials for Properties (pp. 727-732)