Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method

Mitsuhito Hirota, Takashi Araki, Akio Fuwa

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.

    Original languageEnglish
    Pages (from-to)2537-2542
    Number of pages6
    JournalMaterials Transactions
    Volume42
    Issue number12
    Publication statusPublished - 2001 Dec

    Fingerprint

    chlorination
    Dioxins
    Chlorination
    Molecular orbitals
    Phenol
    phenols
    Phenols
    Copper
    molecular orbitals
    copper
    Orbital calculations
    Surface reactions
    surface reactions
    Condensation
    condensation
    Adsorption
    adsorption

    Keywords

    • Ab initio molecular orbital calculation
    • Catalyst
    • Copper
    • Dioxins

    ASJC Scopus subject areas

    • Materials Science(all)
    • Metals and Alloys

    Cite this

    Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method. / Hirota, Mitsuhito; Araki, Takashi; Fuwa, Akio.

    In: Materials Transactions, Vol. 42, No. 12, 12.2001, p. 2537-2542.

    Research output: Contribution to journalArticle

    Hirota, Mitsuhito ; Araki, Takashi ; Fuwa, Akio. / Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method. In: Materials Transactions. 2001 ; Vol. 42, No. 12. pp. 2537-2542.
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