Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/921628

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Title
Adsorption of 2-chlorophenol on Cu₂O(1 1 1)–CuCUS: a first-principles density functional study
Author/Creator
Altarawneh, Mohammednoor;  Radny, Marian W.;  Smith, Phillip V.;  Mackie, John C.;  Kennedy, Eric M.;  Dlugogorski, Bogdan Z.;  Soon, Aloysius;  Stampfl, Catherine
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Mathematical and Physical Sciences
Description
First-principles density functional theory and a periodic-slab model have been utilized to investigate the adsorption of a 2-chlorophenol molecule on a CuO(1 1 1) surface with a vacant Cu surface site, namely Cu₂O(1 1 1)–CuCUS. Several vertical and flat orientations have been studied. All of these molecular configurations interact very weakly with the Cu₂O(1 1 1)–CuCUS surface, an observation which also holds for clean copper surfaces and the Cu₂O(1 1 0):CuO surface. Hydroxyl-bond dissociation assisted by the surface was found to be endoergic by 0.42–1.72 eV, depending predominantly on the position of the isolated H on the surface. In addition, the corresponding adsorbed 2-chlorophenoxy moiety was found to be more stable than a vacuum 2-chlorophenoxy radical by about 0.76 eV. Despite these predicted endoergicities, however, we would predict the formation of 2-chlorophenoxy radicals from gaseous 2-chlorophenol over the copper (I) oxide Cu₂O(1 1 1)–CuCUS surface to be a feasible and important process in the formation of PCDD/Fs in the post-flame region where gas-phase routes are negligible.
Relation
Applied Surface Science Vol. 256, Issue 15, p. 4764-4770
Publisher Link
http://dx.doi.org/10.1016/j.apsusc.2010.01.101
Date
2010
Publisher
Elsevier
Keyword(s)
2-chlorophenol;  PCDD/F;  polychlorodibenzo-p-dioxins;  polychlorodibenzofurans;  CuO;  DFT calculations
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/921628
Identifier
ISSN:0169-4332
Reviewed
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Subject
"Applied Surface Science"
 
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