Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
作者： N. N. Bulgakov , V.A. Sadykov , V. V. Lunin , E. Kemnitz
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摘要: Semiempirical Interacting Bonds Method (IBM) in the slab approximation with due regard to relaxation after free surface formation was used calculate energies and enthalpies of oxygen adsorption on ceria-based solid solutions. The IBM-estimated agree well published values obtained using electrostatic models or periodic ab initio Hartree-Fock code CRYSTAL. most weakly bound forms appear be located at (111) face cerium cations which have complex defects non-stoichiometry subsurface layer.
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