The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation

Takashi Araki*, Mitsuhito Hirota, Akio Fuwa

*この研究の対応する著者

    研究成果: Conference contribution

    抄録

    In this work, we have elucidated the two-step oxidative reaction mechanism of 2,4,5-trichlorophenol by adsorbing oxygen atom for oxidative decomposition reaction of 2,4,5-trichlorophenol on oxide catalyst surface using ab initio molecular orbital calculation. In the first oxidation, total energies of reaction products have been shown extremely stabilized at all oxidation positions. This reaction occurs due to charge transfer from benzene ring to adsorbing oxygen atom. As a result, π bonding of benzene ring are weakened. However, the benzene ring of 2,4,5-trichlorophenol does not perform cleavage reaction. In the second oxidation, the benzene ring of 2,4,5-trichlorophenol can perform cleavage reaction, since the second oxidation obtains larger stabilized energies than the first oxidation.

    本文言語English
    ホスト出版物のタイトルYazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies
    編集者F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn
    ページ1069-1077
    ページ数9
    1
    出版ステータスPublished - 2003
    イベントYazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies - San Diego, CA
    継続期間: 2003 3月 22003 3月 6

    Other

    OtherYazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies
    CitySan Diego, CA
    Period03/3/203/3/6

    ASJC Scopus subject areas

    • 工学一般

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