Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study

M. Altarawneh; M.W. Radny; P.V. Smith; J.C. Mackie; E.M. Kennedy; B.Z. Dlugogorski; A. Soon; C. Stampfl

doi:10.1016/j.apsusc.2010.01.101

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Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study

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Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study

M. Altarawneh, M.W. Radny, P.V. Smith, J.C. Mackie, E.M. Kennedy, B.Z. Dlugogorski, A. Soon and C. Stampfl

Applied Surface Science, Vol.256(15), pp.4764-4770

2010

DOI: https://doi.org/10.1016/j.apsusc.2010.01.101

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Abstract

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.

Details

Title: Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study
Authors/Creators: M. Altarawneh (Author/Creator)
M.W. Radny (Author/Creator)
P.V. Smith (Author/Creator)
J.C. Mackie (Author/Creator)
E.M. Kennedy (Author/Creator)
B.Z. Dlugogorski (Author/Creator)
A. Soon (Author/Creator)
C. Stampfl (Author/Creator)
Publication Details: Applied Surface Science, Vol.256(15), pp.4764-4770
Publisher: Elsevier BV
Identifiers: 991005540405307891
Copyright: © 2010 Elsevier B.V.
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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