title: A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO.
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 Cu(2)O(110) surface containing surface Cu-O bonds, namely, the Cu(2)O(110):CuO surface. The two-chlorophenol molecule is found to interact very weakly with the Cu(2)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 Cu(2)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 Cu(2)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 Cu(2)O(110):CuO surface is -12.5 kcal/mol (0.54 eV). The Cu(2)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.
authors.affiliation: School of Engineering, Process Safety and Environment Protection Group, The University of Newcastle, Callaghan, New South Wales 2308, Australia.
authors.forename: Mohammednoor
authors.initials: M
authors.lastname: Altarawneh
authors.forename: Marian W
authors.initials: MW
authors.lastname: Radny
authors.forename: Phillip V
authors.initials: PV
authors.lastname: Smith
authors.forename: John C
authors.initials: JC
authors.lastname: Mackie
authors.forename: Eric M
authors.initials: EM
authors.lastname: Kennedy
authors.forename: Bogdan Z
authors.initials: BZ
authors.lastname: Dlugogorski
authors.forename: Aloysius
authors.initials: A
authors.lastname: Soon
authors.forename: Catherine
authors.initials: C
authors.lastname: Stampfl