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CO adsorption on MgO, CaO and SrO crystals periodic Hartree-Fock calculations
Faculty
Science
Year:
2007
Type of Publication:
Article
Pages:
8974-8980
Authors:
Halim, W. S. Abdel
DOI:
10.1016/j.apsusc.2007.05.012
Journal:
APPLIED SURFACE SCIENCE ELSEVIER SCIENCE BV
Volume:
253
Research Area:
Chemistry; Materials Science; Physics
ISSN
ISI:000249484100027
Keywords :
ab initio, alkaline-earth oxides, adsorption, CO
Abstract:
The adsorption of carbon monoxide at the defect-free (1 0 0), (1 1 0) and (2 1 0) five-atomic layer slab of the three oxides: MgO, CaO, and SrO has been investigated using the periodic Hartree-Fock level of ab initio theory, together with the 1 x 1 supercell model. All the calculated CO/oxide interaction energies exhibit exothermic character. The HF interaction energies increase monotonically in the order MgO < CaO < SrO. The surface morphology of adsorbate/substrate interaction is confirmed by considering relaxation energies, Mulliken population analysis, charge density contours, and electrostatic potential maps. (c) 2007 Published by Elsevier B.V.
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