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Cl(2) adsorption on supported alkali metals and on the MgO and CaO (001) supports: A DFT study
Faculty
Science
Year:
2008
Type of Publication:
Article
Pages:
464-468
Authors:
Shalabi, A. S, Halim, W. S. Abdel, Aal, S. Abdel
DOI:
10.1016/j.ssc.2008.08.035
Journal:
SOLID STATE COMMUNICATIONS PERGAMON-ELSEVIER SCIENCE LTD
Volume:
148
Research Area:
Physics
ISSN
ISI:000261406000027
Keywords :
Metals, Surfaces and interfaces, Point defects, Electron-electron interactions
Abstract:
The adsorption properties Of Cl(2) molecules adsorbed on Li and Na atoms supported on various sites of MgO and CaO (100) surfaces have been examined at the DFT/B3LYP level of theory using the embedded cluster model. By comparison, the adsorption on the clean surfaces of the support has been investigated. Our calculations predict weakening of the Cl(2) bond due to the presence of the alkali metals, reflected by an elongation of the Cl(2) bond by 0.64 A. Although the regular and defective sites are stronger binding sites in CaO (001) than in MgO (001), the interaction energy decreases as the atomic number of alkali atoms (Li and Na) increases. Metal atoms bind more strongly on the defect sites. The MgO and CaO (001) surfaces not only serve as the supports of Li and Na atoms but also participate in the interaction with Cl(2) molecule. Charge transfer takes place from the oxide surface to the adsorbed metal. (c) 2008 Elsevier Ltd. All rights reserved.
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