Abstract
The adsorption properties of CO molecules adsorbed on Rh, Pd, and
Ag atoms supported on various sites of the MgO surface have been
studied by means of a density functional cluster model approach.
The metal atoms are stabilized with different binding energies on
the regular and morphological defect sites of the surface. Among
others we considered oxide anions, neutral and charged anion vacancies
(F centers) located at terraces, steps, edges, and corners. CO is
used as a probe molecule to characterize where the metal atoms are
located. This is done by analyzing how the metal�CO binding energy
and the C�O stretching frequency change as function of the substrate
site where the metal atom is bound.
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