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

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


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 languageEnglish
Title of host publicationECS Transactions - Ionic and Mixed Conducting Ceramics 6 - 213th ECS Meeting
PublisherElectrochemical Society Inc.
Number of pages6
ISBN (Electronic)9781566776844
ISBN (Print)9781615672851
StatePublished - 2008
EventIonic and Mixed Conducting Ceramics 6 - 213th ECS Meeting - Phoenix, AZ, United States
Duration: 18 May 200823 May 2008

Publication series

NameECS Transactions
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737


ConferenceIonic and Mixed Conducting Ceramics 6 - 213th ECS Meeting
Country/TerritoryUnited States
CityPhoenix, AZ

ASJC Scopus subject areas

  • General Engineering


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