Journal Article

FZJ-2019-02363

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modeling Oxygen Ion Migration in the CeO 2 –ZrO 2 –Y 2 O 3 Solid Solution

Grieshammer, S. (Corresponding author)FZJ* ; Eisele, S.FZJ* ; Koettgen, J.

2018
Soc.66306 Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jpcc.8b04361

Abstract: Zirconium doping in cerium oxide, as a result of intentional material engineering or unintentional impurities, impacts material properties like reduction behavior and defect migration. In this study, we investigate the influence of zirconium doping on the conductivity of yttrium doped ceria using DFT+U calculations. We calculate the migration energies of oxygen ions for different jump environments containing yttrium and zirconium ions and compare the results to a simplified migration energy model. The small zirconium ions lead to strong distortions of the lattice, which results in deviation between calculated and modeled energies. Both the calculated and the modeled migration energies are used in kinetic Monte Carlo simulations to obtain the ionic conductivity for various dopant fractions. We identify three major influences on the ionic conductivity: the trapping of oxygen vacancies by dopant ions, the blocking effect, which alters the migration barriers around defects, and the lattice contraction due to zirconium doping.

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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IEK-12)
2. JARA - HPC (JARA-HPC)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)
2. Ab-initio study of structure, conductivity and thermodynamics of doped and non-stoichiometric ceria (jara0035_20141101) (jara0035_20141101)

Appears in the scientific report 2019

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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