TY  - JOUR
AU  - Grieshammer, Steffen Paul
TI  - Defect Interactions in the CeO$_{2}$–ZrO$_{2}$–Y$_{2}$O$_{3}$ Solid Solution
JO  - The journal of physical chemistry  / C
VL  - 121
IS  - 28
SN  - 1932-7455
CY  - Washington, DC
PB  - Soc.
M1  - FZJ-2017-08260
SP  - 15078 - 15084
PY  - 2017
AB  - The solid solutions CeO2–ZrO2 and CeO2–ZrO2–Y2O3 are of interest for applications in industrial catalysis and automotive exhaust purification and possess high oxygen storage capacity. The reduction properties are greatly influenced by the interaction of defects in the ceria host lattice. The large number of different defects complicates the description of these materials. In this study, the interactions of defects in cerium oxide substituted with zirconium oxide and yttrium oxide were investigated, both for stoichiometric and nonstoichiometric composition, by means of density functional theory and Monte Carlo simulations. From the simulations, the impact of defect interactions on the energy of reduction was obtained. In agreement with experimental data, substitution with zirconium oxide leads to a strong decrease of the energy of reduction, which originated from the association between oxygen vacancies and zirconium ions. Detailed analysis of the calculated structures reveals pronounced local relaxation as the origin of the strong association.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000406355700011
DO  - DOI:10.1021/acs.jpcc.7b03507
UR  - https://juser.fz-juelich.de/record/841164
ER  -