| Abstract
| - A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoreticalinfrared (IR) frequencies are calculated and compared with IR experiments from the literature. The resultsshow that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO. The formerassignment contradicts the common assumption of adsorption of CO2 in a bidentate configuration. On CaO,CO2 adsorbs as monodentate on both edge and corner sites, which is a reinterpretation of earlier experimentalwork. On terrace (100) sites, none of the adsorption modes on MgO or CaO possess calculated frequenciesin agreement with the experimental IR spectra. These experimental bands were tentatively assigned to someslightly perturbed double negatively charged carbonate ions at the surface, rather than the monodentate structuresuggested in the literature.
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