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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Nodaļa grāmatā/enciklopēdijā/konferences krājumā › Konferences zinātniskais raksts › Pētniecība › koleģiāli recenzēts

14 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Publikācijas avota nosaukums	Solid Oxide Fuel Cells 12, SOFC XII
Lapas	823-830
Lapu skaits	8
DOIs	https://doi.org/10.1149/1.3570063
Publikācijas statuss	Publicēts - 2011
Pasākums	12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting - Montreal, QC, Kanāda Ilgums: 1 maijs 2011 → 6 maijs 2011

Publikāciju sērijas

Nosaukums	ECS Transactions
Numurs	2 PART 2
Sējums	35
ISSN (Drukātā versija)	1938-5862
ISSN (Elektroniskā versija)	1938-6737

Konference

Konference	12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting
Valsts/Teritorija	Kanāda
Pilsēta	Montreal, QC
Periods	1/05/11 → 6/05/11

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@inproceedings{e7daf7d91f2f4cb5bb67a804371765a9,

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. (kur) Solid Oxide Fuel Cells 12, SOFC XII. ECS Transactions, Nr. 2 PART 2, sēj. 35, lpp. 823-830, 12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting, Montreal, QC, Kanāda, 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. u.c.
Solid Oxide Fuel Cells 12, SOFC XII. 2011. lpp. 823-830 (ECS Transactions; Sēj. 35, Nr. 2 PART 2).

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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.

PY - 2011

Y1 - 2011

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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UR - https://iopscience.iop.org/article/10.1149/1.3570063

U2 - 10.1149/1.3570063

DO - 10.1149/1.3570063

M3 - Conference paper

AN - SCOPUS:84855329708

SN - 9781607682363

T3 - ECS Transactions

SP - 823

EP - 830

BT - Solid Oxide Fuel Cells 12, SOFC XII

T2 - 12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting

Y2 - 1 May 2011 through 6 May 2011

ER -

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

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