Journal Article

FZJ-2017-08259

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Influence of defect interactions on the free energy of reduction in pure and doped ceria-hpc

Grieshammer, S. (Corresponding author)FZJ* ; Martin, M.

2017
RSC London [u.a.]

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Please use a persistent id in citations: doi:10.1039/C7TA00056A

Abstract: Ceria is known to release oxygen in reducing atmosphere leading to the formation of small polarons and oxygen vacancies. At high defect concentrations the interactions of defects play a growing role in the thermodynamics of defect formation especially in doped ceria, where mutual interactions between vacancies, dopant ions and localized electrons are present. Here, we simulated the distribution of defects in non-stoichiometric ceria with and without gadolinium doping by Monte Carlo methods based on an ab initio derived pair interaction model. From the simulations we extracted the change of the internal and free energy due to defect interactions. We investigated the influence of the free energy contribution on the reduction of ceria and modelled the relation between non-stoichiometry and oxygen partial pressure. The results are in agreement with experimental data, validating our simulation model and emphasizing the impact of defect interactions on the reduction of pure and doped ceria.

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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 2017

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Database coverage:
; Allianz-Lizenz / DFG ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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