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

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

    Abstract

    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.

    Original languageEnglish
    Title of host publicationYazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies
    EditorsF. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn
    Pages1069-1077
    Number of pages9
    Volume1
    Publication statusPublished - 2003
    EventYazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies - San Diego, CA
    Duration: 2003 Mar 22003 Mar 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

    Fingerprint

    Molecular orbitals
    Benzene
    Decomposition
    Oxidation
    Orbital calculations
    Atoms
    Oxygen
    Reaction products
    Charge transfer
    Catalysts
    Oxides

    ASJC Scopus subject areas

    • Engineering(all)

    Cite this

    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. In F. Kongoli, K. Itagaki, C. Yamauchi, H. Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, ... H. Y. Sohn (Eds.), Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies (Vol. 1, pp. 1069-1077)

    The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. / Araki, Takashi; Hirota, Mitsuhito; Fuwa, Akio.

    Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. ed. / F. Kongoli; K. Itagaki; C. Yamauchi; H.Y. Sohn; F. Kongoli; K. Itagaki; C. Yamauchi; H.Y. Sohn. Vol. 1 2003. p. 1069-1077.

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

    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. in F Kongoli, K Itagaki, C Yamauchi, HY Sohn, F Kongoli, K Itagaki, C Yamauchi & HY Sohn (eds), Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. vol. 1, pp. 1069-1077, Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies, San Diego, CA, 03/3/2.
    Araki T, Hirota M, Fuwa A. The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. In Kongoli F, Itagaki K, Yamauchi C, Sohn HY, Kongoli F, Itagaki K, Yamauchi C, Sohn HY, editors, Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. Vol. 1. 2003. p. 1069-1077
    Araki, Takashi ; Hirota, Mitsuhito ; Fuwa, Akio. / The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. editor / F. Kongoli ; K. Itagaki ; C. Yamauchi ; H.Y. Sohn ; F. Kongoli ; K. Itagaki ; C. Yamauchi ; H.Y. Sohn. Vol. 1 2003. pp. 1069-1077
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    abstract = "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.",
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    AB - 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.

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