Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/916402

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Title
A first-principles density functional study of chlorophenol adsorption on Cu₂O(110):CuO
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 Engineering & Built Environment, School of Engineering
Description
First-principles density functional theory and a periodic-slab model have been employed to explore the adsorption of a two-chlorophenol molecule on a Cu₂O(110) surface containing surface Cu–O bonds, namely, the Cu₂O(110):CuO surface. The two-chlorophenol molecule is found to interact very weakly with the Cu₂O(110):CuO surface, forming several vertical and flat orientations. These weakly bound states tend to result from interaction between the phenolic hydrogen and an oxygen surface atom. The formation of a two-chlorophenoxy moiety and an isolated hydrogen on the Cu₂O(110):CuO surface from a vacuum two-chlorophenol molecule is determined to have an endothermicity of 8.2 kcal/mol (0.37 eV). The energy required to form a two-chlorophenoxy radical in the gas phase is also found to be much smaller when assisted by the Cu₂O(110):CuO surface than direct breaking of the hydroxyl bond of a free two-chlorophenol molecule. The calculated binding energy of a two-chlorophenoxy radical adsorbed directly onto the Cu₂O(110):CuO surface is −12.5 kcal/mol (0.54 eV). The Cu₂O(110):CuO and Cu(100) surfaces are found to have similar energy barriers for forming a surface-bound two-chlorophenoxy moiety from the adsorption of a two-chlorophenol molecule.
Relation
Journal of Chemical Physics Vol. 130, Issue 18
Publisher Link
http://dx.doi.org/10.1063/1.3123534
Date
2009
Publisher
American Institute of Physics
Keyword(s)
adsorption;  binding energy;  copper compounds;  density functional theory;  organic compounds;  surface chemistry
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/916402
Identifier
ISSN:0021-9606
Reviewed
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Subject
"Journal of Chemical Physics"
 
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