Title
Understanding Oxygen Vacancy Migration And Clustering In Barium Strontiumcobalt Iron Oxide
Keywords
BSCF; Density Functional Theory; Mixed Perovskite; Solid Oxide Fuel Cell; Vacancy migration; Vacancy ordering
Abstract
In order to understand vacancy clustering and phase stability in oxygen-deficient barium strontium cobalt iron oxide (BSCF), we predict stability and activation energies for oxygen vacancy migration with plane wave Density Functional Theory. Using symmetry constrained search and Nudged Elastic Band method, we characterize the transition states for an oxygen anion moving into a nearby oxygen vacancy site that is surrounded by different cations and find the activation energies to vary in the range of 30-50 kJ/mol in good agreement with experimental data. The preference for oxygen vacancies to form square tetramers is confirmed, and found to have a low energy barrier to formation. The presence of Co and Ba cations is found to decrease the activation energy for oxygen vacancy migration. Based on this finding, we suggest that increased concentration of these cations will likely improve the ionic conductivity and allow the design of Solid Oxide Fuel Cells with a reduced operating temperature. © 2010 Elsevier B.V. All rights reserved.
Publication Date
8-4-2010
Publication Title
Solid State Ionics
Volume
181
Issue
23-24
Number of Pages
1067-1073
Document Type
Article
Personal Identifier
scopus
DOI Link
https://doi.org/10.1016/j.ssi.2010.05.014
Copyright Status
Unknown
Socpus ID
77955555848 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/77955555848
STARS Citation
Ganopadhyay, Shruba; Masunov, Artëm E.; Inerbaev, Talgat; Mesit, Jaruwan; and Guha, Ratan K., "Understanding Oxygen Vacancy Migration And Clustering In Barium Strontiumcobalt Iron Oxide" (2010). Scopus Export 2010-2014. 680.
https://stars.library.ucf.edu/scopus2010/680