Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study

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

doi:10.1016/j.apsusc.2008.01.045

Back

Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study

Journal article

Peer reviewed

Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study

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

Applied Surface Science, Vol.254(14), pp.4218-4224

2008

DOI: https://doi.org/10.1016/j.apsusc.2008.01.045

Files and links (1)

url

Link to Published Version *Subscription may be requiredView

Abstract

The interaction between a 2-chlorophenol (C 6H 4OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.

Details

Title: Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study
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
Publication Details: Applied Surface Science, Vol.254(14), pp.4218-4224
Publisher: Elsevier BV
Identifiers: 991005544019307891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

Metrics

39 Record Views

29 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

Citation topics: 2 Chemistry; 2.41 Catalysts; 2.41.25 Catalytic Oxidation
Web Of Science research areas: Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter
ESI research areas: Materials Science