Journal Article

FZJ-2017-07620

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Association of defects in doped non-stoichiometric ceria from first principles

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

2016
RSC Publ. Cambridge

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Please use a persistent id in citations: doi:10.1039/C5CP07537H

Abstract: We investigate the interaction and distribution of defects in doped non-stoichometric ceria Ce1−xRExO2−x/2−δ (with RE = Lu, Y, Gd, Sm, Nd, and La) by combining DFT+U calculations and Monte Carlo simulations. The concentrated solution of defects in ceria is described by the pair interactions of dopant ions, oxygen vacancies, and small polarons. The calculated interaction energies for polarons and oxygen vacancies are in agreement with experimental results and previously reported calculations. Simulations reveal that in thermodynamic equilibrium the configurational energy decreases with increasing non-stoichiometry as well as increasing dopant fraction similar to the observed behavior of the enthalpy of reduction in experiments. This effect is attributed to the attractive interaction of oxygen vacancies with polarons and dopant ions.

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Contributing Institute(s):

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

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)

Appears in the scientific report 2017

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Database coverage:
; Allianz-Lizenz / DFG ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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