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

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

2008-02-01

arxiv.org/abs/0802.0193v2

Physics

Condensed Matter

Materials Science

5 pages, 2 figures, 3 tables, 24 references, corrected misprint in author's names

Scientific paper

We 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).

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