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Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study
Journal article   Peer reviewed

Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study

I.A. Suleiman, M.W. Radny, M.J. Gladys, P.V. Smith, J.C. Mackie, E.M. Kennedy and B.Z. Dlugogorski
The Journal of Physical Chemistry C, Vol.115(27), pp.13412-13419
2011
DOI: https://doi.org/10.1021/jp2036372
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Abstract

The interaction of atomic chlorine with theCu(110) surface is studiedusing density functional theory and ab initio atomistic thermodynamics. The calculated surface free energies of differentCl/Cu(110) structures as a function of chlorine chemical potential show that under ultrahigh-vacuum conditions, the c(2× 2)-Cl structure is the most stable for coverages up to and including 1/2 ML, whereas the (2 × 3)-Cl and (1 × 4)-Cl configurations are the most stable at 2/3 and 3/4 ML coverages, respectively. It is also shown that although there are thermodynamically stable geometries for high (1 ML) coverage of Cl, these structures are only kinetically accessible. The morphology of a copper nanostructure terminated by low-index Cu surfaces in a chlorine environment has been predicted using a Wulff construction. It is found that the (111) facets dominate at low chlorine concentration, but as the chlorine concentration is increased, the (100) planes become predominant, resulting in a cubical crystal shape.

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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
Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
ESI research areas
Chemistry
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