First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials

E. A. Kotomin; R. Merkle; Yu A. Mastrikov; M. M. Kuklja; J. Maier

doi:10.1149/1.3570063

First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials

E. A. Kotomin^*
, R. Merkle
, Yu A. Mastrikov
, M. M. Kuklja
, J. Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Max Planck Institute for Solid State Research
University of Maryland, College Park

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › Research › peer-review

14 Citations (Scopus)

Abstract

Based on first principles DFT calculations, we analyze activation energies of oxygen vacancy migration in several complex ABO ₃-type perovskite candidate materials for SOFC cathodes and permeation membranes (La(Co,Fe)O _3-δ (LCF) and (Ba,Sr)(Co,Fe)O _3-δ (BSCF)). The atomic relaxation, charge redistribution and energies of the transition states of oxygen migration are compared to understand the microscopic origin of the exceptionally low migration barrier (high oxygen mobility) in BSCF. It is shown that the B-O distance is considerably shortened in the transition state for BSCF due to covalency of this chemical bond, which could be a reason for the significant reduction of the oxygen migration energy in this material. Additionally, the Goldschmidt tolerance factor based on Shannon ionic radii is revisited.

Original language	English
Title of host publication	Solid Oxide Fuel Cells 12, SOFC XII
Pages	823-830
Number of pages	8
DOIs	https://doi.org/10.1149/1.3570063
Publication status	Published - 2011
Event	12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting - Montreal, QC, Canada Duration: 1 May 2011 → 6 May 2011

Publication series

Name	ECS Transactions
Number	2 PART 2
Volume	35
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Conference

Conference	12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting
Country/Territory	Canada
City	Montreal, QC
Period	1/05/11 → 6/05/11

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

OECD Field of Science

1.3 Physical Sciences

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10.1149/1.3570063

Cite this

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title = "First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials",

abstract = "Based on first principles DFT calculations, we analyze activation energies of oxygen vacancy migration in several complex ABO 3-type perovskite candidate materials for SOFC cathodes and permeation membranes (La(Co,Fe)O 3-δ (LCF) and (Ba,Sr)(Co,Fe)O 3-δ (BSCF)). The atomic relaxation, charge redistribution and energies of the transition states of oxygen migration are compared to understand the microscopic origin of the exceptionally low migration barrier (high oxygen mobility) in BSCF. It is shown that the B-O distance is considerably shortened in the transition state for BSCF due to covalency of this chemical bond, which could be a reason for the significant reduction of the oxygen migration energy in this material. Additionally, the Goldschmidt tolerance factor based on Shannon ionic radii is revisited.",

author = "Kotomin, \{E. A.\} and R. Merkle and Mastrikov, \{Yu A.\} and Kuklja, \{M. M.\} and J. Maier",

year = "2011",

doi = "10.1149/1.3570063",

language = "English",

isbn = "9781607682363",

series = "ECS Transactions",

number = "2 PART 2",

pages = "823--830",

booktitle = "Solid Oxide Fuel Cells 12, SOFC XII",

note = "12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting ; Conference date: 01-05-2011 Through 06-05-2011",

}

Kotomin, EA, Merkle, R, Mastrikov, YA, Kuklja, MM & Maier, J 2011, First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials. in Solid Oxide Fuel Cells 12, SOFC XII. ECS Transactions, no. 2 PART 2, vol. 35, pp. 823-830, 12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting, Montreal, QC, Canada, 1/05/11. https://doi.org/10.1149/1.3570063

First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials. / Kotomin, E. A.; Merkle, R.; Mastrikov, Yu A. et al.
Solid Oxide Fuel Cells 12, SOFC XII. 2011. p. 823-830 (ECS Transactions; Vol. 35, No. 2 PART 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › Research › peer-review

TY - GEN

T1 - First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials

AU - Kotomin, E. A.

AU - Merkle, R.

AU - Mastrikov, Yu A.

AU - Kuklja, M. M.

AU - Maier, J.

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N2 - Based on first principles DFT calculations, we analyze activation energies of oxygen vacancy migration in several complex ABO 3-type perovskite candidate materials for SOFC cathodes and permeation membranes (La(Co,Fe)O 3-δ (LCF) and (Ba,Sr)(Co,Fe)O 3-δ (BSCF)). The atomic relaxation, charge redistribution and energies of the transition states of oxygen migration are compared to understand the microscopic origin of the exceptionally low migration barrier (high oxygen mobility) in BSCF. It is shown that the B-O distance is considerably shortened in the transition state for BSCF due to covalency of this chemical bond, which could be a reason for the significant reduction of the oxygen migration energy in this material. Additionally, the Goldschmidt tolerance factor based on Shannon ionic radii is revisited.

AB - Based on first principles DFT calculations, we analyze activation energies of oxygen vacancy migration in several complex ABO 3-type perovskite candidate materials for SOFC cathodes and permeation membranes (La(Co,Fe)O 3-δ (LCF) and (Ba,Sr)(Co,Fe)O 3-δ (BSCF)). The atomic relaxation, charge redistribution and energies of the transition states of oxygen migration are compared to understand the microscopic origin of the exceptionally low migration barrier (high oxygen mobility) in BSCF. It is shown that the B-O distance is considerably shortened in the transition state for BSCF due to covalency of this chemical bond, which could be a reason for the significant reduction of the oxygen migration energy in this material. Additionally, the Goldschmidt tolerance factor based on Shannon ionic radii is revisited.

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ER -

First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials

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