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

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

doi:10.1149/1.3205837

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

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

University of Wisconsin-Madison

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Abstract

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 language	English
Journal	E C S Transactions
Volume	25
Issue number	2
Pages (from-to)	2761-2767
ISSN	1938-5862
DOIs	https://doi.org/10.1149/1.3205837
Publication status	Published - 2009
Event	216th ECS Meeting: EuroCVD 17 and SOFC XI - 11^th International Symposium on Solid Oxide Fuel Cells - Vienna, Austria Duration: 4 Oct 2009 → 9 Oct 2009 Conference number: 216

Conference

Conference	216th ECS Meeting
Number	216
Country/Territory	Austria
City	Vienna
Period	04/10/2009 → 09/10/2009

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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title = "Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials",

abstract = "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.",

author = "Yueh-Lin Lee and Dane Morgan and Jesper Kleis and Jan Rossmeisl",

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).; 216th ECS Meeting : EuroCVD 17 and SOFC XI - 11<sup>th</sup> International Symposium on Solid Oxide Fuel Cells, SOFC-XI ; Conference date: 04-10-2009 Through 09-10-2009",

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AU - Morgan, Dane

AU - Kleis, Jesper

AU - Rossmeisl, Jan

N1 - Conference code: 216

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

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DO - 10.1149/1.3205837

M3 - Conference article

SN - 1938-5862

VL - 25

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EP - 2767

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JF - E C S Transactions

IS - 2

T2 - 216th ECS Meeting

Y2 - 4 October 2009 through 9 October 2009

ER -

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

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