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

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

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

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

4 Citations (Scopus)

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
Publication status	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

UN SDGs

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

SDG 7 Affordable and Clean Energy

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",

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series = "ECS Transactions",

publisher = "Electrochemical Society Inc.",

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

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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 paper › Research › peer-review

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T1 - First-principles modeling of LaMnO3 SOFC cathode material

AU - Kotomin, E. A.

AU - Mastrikov, Yu A.

AU - Heifets, E.

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AU - Fleig, J.

AU - Maier, J.

AU - Gordon, A.

AU - Felsteiner, J.

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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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