Abstract:
Density functional investigations of molecular adsorption at ionic metal oxide surfaces are reviewed. As a typical example, we have considered the adsorption of CO at a perfect and at a Ni-doped MgO(001) plane as well as at edge and corner sites of MgO. The geometry of the complexes, the binding mechanism and the spectroscopic manifestation of the surface species are analyzed. Special attention is payed to the vibrational frequencies and intensities. A reduction of the Mg-O bond ionicity below the value of complete charge separation (+-2 au) and its possible effect on values of computed parameters are also discussed.