Title of article :
CO adsorption on MgO, CaO and SrO crystals
periodic Hartree–Fock calculations
Author/Authors :
W.S. Abdel Halim، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
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 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.
Keywords :
Ab initio , Alkaline-earth oxides , adsorption , Co
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science