First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1-xSrxCo1-yFeyO3-δ Perovskites
Journal Article
·
· Journal of the Electrochemical Society
Based on first principles DFT calculations, we analyze oxygen vacancy formation and migration energies as a function of chemical composition in complex multicomponent (Ba,Sr)(Co,Fe)O3-δ perovskites which are candidate materials for SOFC cathodes and permeation membranes. The atomic relaxation, electronic charge redistribution and energies of the transition states of oxygen migration are compared for several perovskites to elucidate the atomistic reason for the exceptionally low migration barrier in Ba0.5Sr0.5Co0.8Fe0.2O3-δ that was previously determined experimentally. The critical comparison of Ba1-xSrxCo1-yFeyO3-δ perovskites with different cation compositions and arrangements shows that in addition to the geometric constraints the electronic structure plays a considerable role for the height of the oxygen migration barrier in these materials. These findings help understand advantages and limitations of the fast oxygen permeation and exchange properties of Ba0.5Sr0.5Co0.8Fe0.2O3-δ.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1097986
- Journal Information:
- Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Journal Issue: 2 Vol. 159; ISSN JESOAN; ISSN 0013-4651
- Publisher:
- The Electrochemical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structure refinement of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-d} as cathode materials for intermediate temperature solid oxide fuel cells (IT-SOFC)
Comparison of oxygen permeability and stability of perovskite type La{sub 0.2}A{sub 0.8}Co{sub 0.2}Fe{sub 0.8}O{sub 3{minus}{delta}} (A = Sr, Ba, Ca) membranes
Crystal structure, oxygen permeability and stability of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.1}M{sub 0.1}O{sub 3-{delta}} (M = Fe, Cr, Mn, Zr) oxygen-permeable membranes
Journal Article
·
Tue Jul 19 00:00:00 EDT 2016
· AIP Conference Proceedings
·
OSTI ID:22608482
Comparison of oxygen permeability and stability of perovskite type La{sub 0.2}A{sub 0.8}Co{sub 0.2}Fe{sub 0.8}O{sub 3{minus}{delta}} (A = Sr, Ba, Ca) membranes
Journal Article
·
Sun Aug 01 00:00:00 EDT 1999
· Industrial and Engineering Chemistry Research
·
OSTI ID:691438
Crystal structure, oxygen permeability and stability of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.1}M{sub 0.1}O{sub 3-{delta}} (M = Fe, Cr, Mn, Zr) oxygen-permeable membranes
Journal Article
·
Thu Apr 13 00:00:00 EDT 2006
· Materials Research Bulletin
·
OSTI ID:20891654