期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 3, 页码 911-918出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp43557h
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资金
- Latvian National Program on Materials Science, German-Israeli Foundation (GIF) [1025-5.10/2009]
- US National Science Foundation (NSF) [CMMI-1132451]
- NSF
- National Center for Supercomputing Applications (NCSA) [TG-DMR100021]
- IRD Program
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1132451] Funding Source: National Science Foundation
The formation and migration of oxygen vacancies in the series of (La,Sr)(Co,Fe)O3-delta perovskites, which can be used as mixed conducting SOFC cathode materials and oxygen permeation membranes, are explored in detail by means of first principles density functional calculations. Structure distortions, charge redistributions and transition state energies during the oxygen ion migration are obtained and analyzed. Both the overall chemical composition and vacancy formation energy are found to have only a small impact on the migration barrier; it is rather the local cation configuration which affects the barrier. The electron charge transfer from the migrating O ion towards the transition metal ion in the transition state is much smaller in (La,Sr)(Co,Fe)O3-delta compared to (Ba,Sr)(Co,Fe)O3-delta perovskites where such a charge transfer makes a significant contribution to the low migration barriers observed (in particular for high Ba and Co content).
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