ZrO2-CeO2 Interface Properties: A First-Principle Investigation

Abstract

In the present work we present a Density Functional Theory approach to investigate the structural and electronic properties of the low index ZrO2-CeO2 interface. Optimizations of the crystal geometry for the separate ZrO2 and CeO2 bulks as well as the interfaces are carried out and the structural morphology is analyzed. The energy formation of the oxygen vacancies are analyzed at different values of the lattice parameter, in order to verify its dependency on the strain. This eventually allow us to identify the vacancy concentration difference between bulks and interfaces. Activation energy of the oxygen migration are also calculated in the optimized bulk as well as under strain condition as at the interfaces level, to identify eventual preferential migration channel. The effect of the doping on the lattice geometry is analyzed for the low index interfaces in order to verify its influence on the morphologic disorder and consequently on vacancy concentration.