Abstract
Abstract The electronic structure of ideal and oxygen defect titania surfaces and the adsorption of CO on these surfaces are investigated by means of the ab initio molecular orbital method. When one oxygen atom is removed from the ideal surface model, the electron density is redistributed and only the atoms close to the vacancy site are essentially reduced. The adsorption energy is calculated for various sites on the surfaces. Adsorption on the O atom(s) leads to destabilization. For adsorption on the Ti atom(s) on the oxygen defect surfaces, the stabilization energy is calculated to be 30–36 kcal/mol. Even for the ideal surface, adsorption is found to be stable with lower energy if there is no steric repulsion between the CO molecule and the surface oxygen atoms. The adsorbed CO molecule is almost neutral in the ideal surface. In the defect surfaces the molecule is charged negatively through the back-donation from the surface.
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