- Title
- Chlorination of the Cu(110) surface and copper nanoparticles: a density functional theory study
- Creator
- Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J.; Smith, Phillip V.; Mackie, John C.; Kennedy, Eric M.; Dlugogorski, Bogdan Z.
- Relation
- ARC.DP0988907
- Relation
- The Journal of Physical Chemistry Vol. 115, Issue 27, p. 13412-13419
- Publisher Link
- http://dx.doi.org/10.1021/jp2036372
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2011
- Description
- The interaction of atomic chlorine with the Cu(110) surface is studied using density functional theory and ab initio atomistic thermodynamics. The calculated surface free energies of different Cl/Cu(110) structures as a function of chlorine chemical potential show that under ultrahigh-vacuum conditions, the c(2 x 2)-Cl structure is the most stable for coverages up to and including 1/2 ML, whereas the (2 x 3)-Cl and (1 x 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.
- Subject
- generalized gradient approximation; x-ray-diffraction; spent catalysts; absorption; CU(100); relaxation; CU(001); photoemission; geometry; metals
- Identifier
- http://hdl.handle.net/1959.13/1065911
- Identifier
- uon:17931
- Identifier
- ISSN:1932-7447
- Language
- eng
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