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

Department of Mathematics, Physics and Computer Science (Oranim Campus)

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

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.

Original language	English
Title of host publication	ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting
Publisher	Electrochemical Society Inc.
Pages	301-306
Number of pages	6
Edition	26
ISBN (Electronic)	9781566776844
ISBN (Print)	9781615672851
DOIs	https://doi.org/10.1149/1.3050401
State	Published - 2008
Event	Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting - Phoenix, AZ, United States Duration: 18 May 2008 → 23 May 2008

Publication series

Name	ECS Transactions
Number	26
Volume	13
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Conference

Conference	Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting
Country/Territory	United States
City	Phoenix, AZ
Period	18/05/08 → 23/05/08

ASJC Scopus subject areas

General Engineering

UN SDGs

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

Access to Document

10.1149/1.3050401

Cite this

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. In ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting (26 ed., pp. 301-306). (ECS Transactions; Vol. 13, No. 26). Electrochemical Society Inc.. https://doi.org/10.1149/1.3050401

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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",

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. in ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting. 26 edn, ECS Transactions, no. 26, vol. 13, Electrochemical Society Inc., pp. 301-306, Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting, Phoenix, AZ, United States, 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. et al.
ECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting. 26. ed. Electrochemical Society Inc., 2008. p. 301-306 (ECS Transactions; Vol. 13, No. 26).

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

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AU - Mastrikov, Yu A.

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AU - Fleig, J.

AU - Maier, J.

AU - Gordon, A.

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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.

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