Journal
ENERGY & ENVIRONMENTAL SCIENCE
Volume 4, Issue 10, Pages 3966-3970Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1ee02032c
Keywords
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Funding
- U.S. National Science Foundation [0079983]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0001284]
- DOE SISGR [DE-SC0002633]
- U.S. Department of Energy (DOE) [DE-SC0001284] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0079983] Funding Source: National Science Foundation
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In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.
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