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

    研究成果: Conference contribution

    抜粋

    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.

    元の言語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
    出版物ステータス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 22003 3 6

    Other

    OtherYazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies
    San Diego, CA
    期間03/3/203/3/6

      フィンガープリント

    ASJC Scopus subject areas

    • Engineering(all)

    これを引用

    Araki, T., Hirota, M., & Fuwa, A. (2003). The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. : F. Kongoli, K. Itagaki, C. Yamauchi, H. Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, & H. Y. Sohn (版), Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies (巻 1, pp. 1069-1077)