First principles modeling of oxygen adsorption on LaMnO3 (001) surface

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dc.creatorKotomin, Eugene A.
dc.creatorMastrikov, Yuri A.
dc.creatorHeifets, Eugene
dc.creatorMaier, Joachim
dc.date2008-02-01
dc.date2008-02-04
dc.date.accessioned2026-07-07T09:18:18Z
dc.date.available2026-07-07T09:18:18Z
dc.descriptionWe present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel cells. The dissociative adsorption of O2 molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. The surface migration energy for adsorbed O ions is found to be quite high, 1.6 eV. We predict that the adsorbed O atoms could penetrate into electrode first plane when much more mobile surface oxygen vacancies (migration energy of 0.69 eV) approach the O ions strongly bound to the surface Mn ions. Ab initio thermodynamics predicts that at typical SOFC operation temperatures (~1200 K) the MnO2 (001) surface with adsorbed O atoms is the most stable in a very wide range of oxygen gas pressures (above 10^2 atm).
dc.description5 pages, 2 figures, 3 tables, 24 references, corrected misprint in author's names
dc.identifierhttps://arxiv.org/abs/0802.0193
dc.identifierhttp://arxiv.org/abs/0802.0193
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153977
dc.subjectMaterials Science
dc.titleFirst principles modeling of oxygen adsorption on LaMnO3 (001) surface
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