Journal
ENERGY & ENVIRONMENTAL SCIENCE
Volume 3, Issue 10, Pages 1544-1550Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0ee00096e
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Funding
- EC
- US National Science Foundation (NSF) [0832958]
- Office of the Director of NSF
- NSF
- National Center for Supercomputing Applications (NCSA) [TG-DMR100021]
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The results of the first principles spin-polarized DFT calculations of the atomic and electronic structure of a complex perovskite (Ba1-xSrx)(Co1-yFey)O3-delta (BSCF) used as a cathode material for solid oxide fuel cells (SOFC) and gas separation membranes are presented and discussed. The formation energies of oxygen vacancies are found to be considerably smaller than in other magnetic perovskites, e.g. (La,Sr)MnO3, which explains the experimentally observed strong deviation of this material from stoichiometry. The presence of oxygen vacancies induces a local charge redistribution, associated with the local lattice perturbation, and expansion of the equilibrium volume, in line with the experimental data.
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