Interfacial properties of Ce0.75Zr0.25O2 supported noble metals (Pd, Pt) from first principles
College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China
Corresponding author: a firstname.lastname@example.org
Revised: 19 May 2008
Published online: 10 July 2008
First-principles electronic structure calculations of noble metals (NM = Pd, Pt)/Ce0.75Zr0.25O2 systems are presented. It is found that: the NM adatoms do not prefer to stay at the atop or the bridge sites of the cations (Ce and Zr), but prefer to be adsorbed at or around the anion sites. The most preferable adsorption sites for both the Pd and Pt adatoms are the O-bridge sites neighboring the Zr dopant. The Pt adatom show much stronger interaction with the Ce0.75Zr0.25O2(111) surface than does the Pd adatom. The interactions of the NM/Ce0.75Zr0.25O2(111) interfaces are stronger than those of the corresponding NM/ceria(111) interfaces. There are some metal induced gap states (MIGS) appeared in the gaps of the NM/Ce0.75Zr0.25O2(111) interfaces, which are important to catalytic properties of the NM/Ce0.75Zr0.25O2(111) catalysts.
PACS: 68.47.Gh – Oxide surfaces / 73.20.At – Surface states, band structure, electron density of states / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008