Journal article
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
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.
Language: | English |
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Publisher: | The Royal Society of Chemistry |
Year: | 2011 |
Pages: | 3966-3970 |
ISSN: | 17545706 and 17545692 |
Types: | Journal article |
DOI: | 10.1039/c1ee02032c |