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

Yueh-Lin Lee, Jesper Kleis, Jan Rossmeisl, Yang Shao-Horn, Dane Morgan

Research output: Contribution to journalJournal articleResearchpeer-review

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 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.
Original languageEnglish
JournalEnergy & Environmental Science
Volume4
Issue number10
Pages (from-to)3966-3970
ISSN1754-5692
DOIs
Publication statusPublished - 2011

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