Reduction and electronic properties of CeO(2-x)/Ag interfaces.

Films of ceria deposited on a metal surface are of great interest because of their catalytic properties. Ceria is much studied for its ability to release and adsorb oxygen atoms. The catalytic properties should be modified by the interaction between the ceria film and the metal surface. Oxygen vacancies in ceria have an important role for different kinds of industrial reactions. Despite the many possible industrial applications, there is not a comprehensive understanding, at the atomistic level, of the interactions between the metal support and the film of ceria. In this thesis we present a computational study, based on the density functional theory, of the electronic and structural properties of stoichiometric and reduced ceria(111) monolayers and double-layers deposited on silver surfaces oriented along the crystal Miller [111] direction. We have found that the Ag support greatly influences the reduction of the cerium cations from Ce4+ to Ce3+ and, therefore, the electronic and magnetic properties of the ceria films.