Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/43029

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Title
Adsorption of chlorophenol on the Cu(111) surface: a first-principles density functional theory study
Author/Creator
Altarawneh, Mohammednoor;  Radny, Marian W.;  Smith, Phillip V.;  Mackie, John C.;  Kennedy, Eric M.;  Dlugogorski, Bogdan Z.
Institution
The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
Description
The interaction between a 2-chlorophenol (C₆H₄OHCl) molecule and the Cu(111) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.
Relation
Applied Surface Science Vol. 254, Issue 14, p. 4218-4224
Publisher Link
http://dx.doi.org/10.1016/j.apsusc.2008.01.045
Date
2008
Publisher
Elsevier
Keyword(s)
density functional calculations;  models of surface chemical reactions;  chemisorption;  copper
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/43029
Identifier
ISSN:0169-4332
Reviewed
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Subject
"Applied Surface Science"
 
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