Eur. Phys. J. B 63, 455-460 (2008)
https://doi.org/10.1140/epjb/e2008-00261-3

Interfacial properties of Ce_0.75Zr_0.25O₂ 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 yzx@henannu.edu.cn

Received: 13 January 2008
Revised: 19 May 2008
Published online: 10 July 2008

Abstract

First-principles electronic structure calculations of noble metals (NM = Pd, Pt)/Ce_0.75Zr_0.25O₂ 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 Ce_0.75Zr_0.25O₂(111) surface than does the Pd adatom. The interactions of the NM/Ce_0.75Zr_0.25O₂(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/Ce_0.75Zr_0.25O₂(111) interfaces, which are important to catalytic properties of the NM/Ce_0.75Zr_0.25O₂(111) catalysts.