Effect of the surface structure of metal oxides on their adsorption properties

Abstract

The effect of the first and second coordination spheres on the electron acceptor properties of coordinatively unsaturated metal ions at oxide surfaces has been studied theoretically. Metal ions with the same coordination number can differ strongly in their electrophilic properties depending on the coordination state of the ligands. It is shown that cations at crystal edges can have stronger, equal or weaker electrophilic properties than the corresponding cations situated on the planes forming the edges. The properties of coordinatively unsaturated oxygen ions and surface hydroxyl groups as well as the localization of the strongest Lewis-acid and Lewis-base sites are discussed.