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Issue 10, 2011
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Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

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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.

Graphical abstract: Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

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Publication details

The article was received on 27 Jun 2011, accepted on 08 Aug 2011 and first published on 24 Aug 2011


Article type: Communication
DOI: 10.1039/C1EE02032C
Citation: Energy Environ. Sci., 2011,4, 3966-3970
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    Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

    Y. Lee, J. Kleis, J. Rossmeisl, Y. Shao-Horn and D. Morgan, Energy Environ. Sci., 2011, 4, 3966
    DOI: 10.1039/C1EE02032C

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