Carboxylic species adsorption on TiO2 nanoparticles

We present the results of a quantum-chemical study of the interface formed by titania nanoparticles and a set of carboxylic moieties, namely, benzoic and bi-isonicotinic acids and a tris-(2, 2'-dcbipyridine) Fe (II) complex placed on the surface of either rutile or anatase polymorphs. The calculations were performed in the spd basis using semiempirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the geometry optimization of the adsorbed molecules on the surface, as well as to the adsorption mechanism and the energy of adsorption. © Nauka/Interperiodica 2007.