Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials

Yueh-Lin Lee, Dane Morgan, Jesper Kleis, Jan Rossmeisl

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Perovskite materials of the form ABO3 are a promising family of compounds for use in solid oxide fuel cell (SOFC) cathodes. Study of the physics of these compounds under SOFC conditions with ab initio methods is particularly challenging due to high temperatures, exchange of oxygen with O2 gas, and correlated electron effects. This paper discusses an approach to performing ab initio studies on these materials for SOFC applications and applies the approach to calculate vacancy formation energies in LaBO3 (B = Mn, Fe, Co, Ni) compounds.
Original languageEnglish
JournalE C S Transactions
Issue number2
Pages (from-to)2761-2767
Publication statusPublished - 2009
Event216th ECS Meeting: 11th International Symposium B10 - Solid Oxide Fuel Cells - Vienna, Austria
Duration: 4 Oct 20099 Oct 2009
Conference number: 216


Conference216th ECS Meeting

Bibliographical note

Copyright The Electrochemical Society, Inc. [2009]. All rights reserved. Except as provided under U.S. copyright law, this work may not be reproduced, resold, distributed, or modified without the express permission of The Electrochemical Society (ECS).


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