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

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

doi:10.1063/1.3123534

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

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

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

The Journal of Chemical Physics, Vol.130(18)

2009

DOI: https://doi.org/10.1063/1.3123534

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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.

Details

Title: A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO
Authors/Creators: M. Altarawneh (Author/Creator) - University of Newcastle Australia
M.W. Radny (Author/Creator) - University of Newcastle Australia
P.V. Smith (Author/Creator) - University of Newcastle Australia
J.C. Mackie (Author/Creator) - University of Newcastle Australia
E.M. Kennedy (Author/Creator) - University of Newcastle Australia
B.Z. Dlugogorski (Author/Creator) - University of Newcastle Australia
A. Soon (Author/Creator) - Department of Materials Science and Engineering
C. Stampfl (Author/Creator) - The University of Sydney
Publication Details: The Journal of Chemical Physics, Vol.130(18)
Publisher: American Institute of Physics
Identifiers: 991005543617007891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration
Citation topics: 2 Chemistry; 2.41 Catalysts; 2.41.25 Catalytic Oxidation
Web Of Science research areas: Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry