First-principles modeling of LaMnO3 SOFC cathode material

E. A. Kotomin; Yu A. Mastrikov; E. Heifets; R. Merkle; J. Fleig; J. Maier; A. Gordon; J. Felsteiner

doi:10.1149/1.3050401

First-principles modeling of LaMnO₃ SOFC cathode material

E. A. Kotomin
, Yu A. Mastrikov
, E. Heifets
, R. Merkle
, J. Fleig
, J. Maier
, A. Gordon
, J. Felsteiner

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Max Planck Institute for Solid State Research
TU Wien
University of Haifa
Technion-Israel Institute of Technology

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

4 Atsauces (Scopus)

Kopsavilkums

We present and discuss the results of first principles DFT plane-wave supercell calculations for atomic and molecular oxygen adsorption and diffusion on the LaMnO₃ (001) surface which serves as a model material for a solid oxide fuel cell cathode. The dissociative adsorption of O₂ molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. We discuss optimal adsorption sites for oxygen, binding energies, electronic density redistribution as well as charge transfer. We also compare the surface migration energies for adsorbed O atoms and vacancies in the bulk and on the cathode surface.

Oriģinālvaloda	Angļu
Publikācijas avota nosaukums	ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting
Izdevējs	Electrochemical Society Inc.
Lapas	301-306
Lapu skaits	6
Izdevums	26
ISBN (Elektroniski)	9781566776844
ISBN (Drukātā versija)	9781615672851
DOIs	https://doi.org/10.1149/1.3050401
Publikācijas statuss	Publicēts - 2008
Pasākums	Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting - Phoenix, AZ, Amerikas Savienotās Valstis Ilgums: 18 maijs 2008 → 23 maijs 2008

Publikāciju sērijas

Nosaukums	ECS Transactions
Numurs	26
Sējums	13
ISSN (Drukātā versija)	1938-5862
ISSN (Elektroniskā versija)	1938-6737

Konference

Konference	Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting
Valsts/Teritorija	Amerikas Savienotās Valstis
Pilsēta	Phoenix, AZ
Periods	18/05/08 → 23/05/08

ANO IAM

Šis izpildes rezultāts palīdz sasniegt šādus ANO ilgtspējīgas attīstības mērķus (IAM)

7. IAM — Tīra Enerģija par Pieejamu Cenu

Piekļuve Dokumentiem

10.1149/1.3050401

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

Kotomin, E. A., Mastrikov, Y. A., Heifets, E., Merkle, R., Fleig, J., Maier, J., Gordon, A., & Felsteiner, J. (2008). First-principles modeling of LaMnO₃ SOFC cathode material. (gadā) ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting (26 red., lpp. 301-306). (ECS Transactions; Sēj. 13, Nr. 26). Electrochemical Society Inc.. https://doi.org/10.1149/1.3050401

@inproceedings{b8a8c6b7765d47ebab551967686586f6,

title = "First-principles modeling of LaMnO3 SOFC cathode material",

abstract = "We present and discuss the results of first principles DFT plane-wave supercell calculations for atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a solid oxide fuel cell cathode. The dissociative adsorption of O2 molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. We discuss optimal adsorption sites for oxygen, binding energies, electronic density redistribution as well as charge transfer. We also compare the surface migration energies for adsorbed O atoms and vacancies in the bulk and on the cathode surface.",

author = "Kotomin, \{E. A.\} and Mastrikov, \{Yu A.\} and E. Heifets and R. Merkle and J. Fleig and J. Maier and A. Gordon and J. Felsteiner",

year = "2008",

doi = "10.1149/1.3050401",

language = "English",

isbn = "9781615672851",

series = "ECS Transactions",

publisher = "Electrochemical Society Inc.",

number = "26",

pages = "301--306",

booktitle = "ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting",

address = "United States",

edition = "26",

note = "Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting ; Conference date: 18-05-2008 Through 23-05-2008",

}

Kotomin, EA , Mastrikov, YA, Heifets, E, Merkle, R, Fleig, J, Maier, J, Gordon, A & Felsteiner, J 2008, First-principles modeling of LaMnO₃ SOFC cathode material. (kur) ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting. 26 red., ECS Transactions, Nr. 26, sēj. 13, Electrochemical Society Inc., lpp. 301-306, Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting, Phoenix, AZ, Amerikas Savienotās Valstis, 18/05/08. https://doi.org/10.1149/1.3050401

First-principles modeling of LaMnO₃ SOFC cathode material. / Kotomin, E. A.; Mastrikov, Yu A.; Heifets, E. u.c.
ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting. 26. red. Electrochemical Society Inc., 2008. lpp. 301-306 (ECS Transactions; Sēj. 13, Nr. 26).

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

TY - GEN

T1 - First-principles modeling of LaMnO3 SOFC cathode material

AU - Kotomin, E. A.

AU - Mastrikov, Yu A.

AU - Heifets, E.

AU - Merkle, R.

AU - Fleig, J.

AU - Maier, J.

AU - Gordon, A.

AU - Felsteiner, J.

PY - 2008

Y1 - 2008

N2 - We present and discuss the results of first principles DFT plane-wave supercell calculations for atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a solid oxide fuel cell cathode. The dissociative adsorption of O2 molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. We discuss optimal adsorption sites for oxygen, binding energies, electronic density redistribution as well as charge transfer. We also compare the surface migration energies for adsorbed O atoms and vacancies in the bulk and on the cathode surface.

AB - We present and discuss the results of first principles DFT plane-wave supercell calculations for atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a solid oxide fuel cell cathode. The dissociative adsorption of O2 molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. We discuss optimal adsorption sites for oxygen, binding energies, electronic density redistribution as well as charge transfer. We also compare the surface migration energies for adsorbed O atoms and vacancies in the bulk and on the cathode surface.

UR - https://www.scopus.com/pages/publications/70449781190

U2 - 10.1149/1.3050401

DO - 10.1149/1.3050401

M3 - Conference paper

AN - SCOPUS:70449781190

SN - 9781615672851

T3 - ECS Transactions

SP - 301

EP - 306

BT - ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting

PB - Electrochemical Society Inc.

T2 - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting

Y2 - 18 May 2008 through 23 May 2008

ER -