Investigation of the structural and electronic differences between silver and copper doped ceria using the density functional theory.

Using the density functional theory (DFT) we have investigated how Ag and Cu atoms, substitutional to Ce, arrange themselves within Ceria (CeO) and their effect on the ceria lattice, the oxidation states of the metal atoms, and the oxygen vacancy formation energies. Noble metal doped ceria has been proposed in substitution of platinum for a number of catalytic reactions. We have considered single noble metal atoms substituting Ce atoms in the (111) CeOsurface unit cell, and investigated the thermodynamic stability of few configurations of one, two, and four Ag or Cu atoms in the unit cell.

Surface reducibility, reactivity, and stability induced by noble metal modifications on the-FeOmaghemite (001) surfaces.

In these last years large research efforts have been devoted to the synthesis and investigation of reducible metal oxide surfaces modified with metal atoms and nanoparticles for improving their performance in a number of advanced applications. Among reducible metal oxides, iron oxides have the advantage to be made up from two of the most common elements on Earth. In this paper we analyze the structural, electronic, and magnetic consequences of the insertion of isolated noble metal atoms (Cu, Ag, Au) on the-FeO(001) surface.