- Title
- A first-principles density functional study of chlorophenol adsorption on Cu₂O(110):CuO
- Creator
- Altarawneh, Mohammednoor; Radny, Marian W.; Smith, Phillip V.; Mackie, John C.; Kennedy, Eric M.; Dlugogorski, Bogdan Z.; Soon, Aloysius; Stampfl, Catherine
- Relation
- Journal of Chemical Physics Vol. 130, Issue 18
- Publisher Link
- http://dx.doi.org/10.1063/1.3123534
- Publisher
- American Institute of Physics
- Resource Type
- journal article
- Date
- 2009
- 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.
- Subject
- adsorption; binding energy; copper compounds; density functional theory; organic compounds; surface chemistry
- Identifier
- http://hdl.handle.net/1959.13/916402
- Identifier
- uon:7987
- Identifier
- ISSN:0021-9606
- Rights
- © American Institute of Physics
- Language
- eng
- Full Text
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