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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.42  No.12 (2001)  >  pp.2537-2542

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Catalytic Roles of Copper on Chlorination of Precursor Phenol for Dioxins Using Ab Initio Molecular Orbital Method

Mitsuhito Hirota1), Takashi Araki1) and Akio Fuwa1)
1) Department of Material Science and Engineering, School of Science and Engineering, Waseda University

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.

dioxins, catalyst, copper, ab initio molecular orbital calculation

Received: June 21, 2001
Accepted: August 03, 2001 , Published online: September 06, 2005
Copyright (c) 2005 The Japan Institute of Metals



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