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A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO

Altarawneh, M.ORCID: 0000-0002-2832-3886, Radny, M.W., Smith, P.V., Mackie, J.C., Kennedy, E.M., Dlugogorski, B.Z., Soon, A. and Stampfl, C. (2009) A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO. The Journal of Chemical Physics, 130 (18).

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Abstract

First-principles density functional theory and a periodic-slab model have been employed to explore the adsorption of a two-chlorophenol molecule on a Cu2 O (110) surface containing surface Cu-O bonds, namely, the Cu2 O (110):CuO surface. The two-chlorophenol molecule is found to interact very weakly with the Cu2 O (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 Cu2 O (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 Cu2 O (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 Cu2 O (110):CuO surface is -12.5 kcal/mol (0.54 eV). The Cu2 O (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.

Item Type: Journal Article
Publisher: American Institute of Physics
Copyright: © 2009 American Institute of Physics.
URI: http://researchrepository.murdoch.edu.au/id/eprint/22774
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