Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
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- 24 August 2011
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Energy & Environmental Science
- Vol. 4 (10), 3966-3970
- https://doi.org/10.1039/c1ee02032c
Abstract
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 oxygenp-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.Keywords
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