Journal
PHYSICAL REVIEW B
Volume 83, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.073402
Keywords
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Funding
- Alexander von Humboldt Foundation
- ESF [2009/0216/1DP/1.1.1.2.0/09/APIA/VIAA/044]
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The interaction of atomic and molecular oxygen with MnO2- and La(Sr)O-terminated (001) surfaces of Sr-doped LaMnO3 has been studied using the B3LYP hybrid exchange-correlation functional within the framework of density functional theory (DFT). Using the obtained binding energies in conjunction with the ab initio thermodynamics we predict that adsorbed O atoms stabilize the surface of an LSM cathode at typical SOFC working conditions (T = 1100 K, p(O2) = 0.2 p(0)). The most favorable oxygen adsorption sites have been found to be atop surface Mn atoms on the MnO2- terminated surface and on the hollow positions of the La(Sr) O-terminated LSM(001) surface. An O-2 molecule adsorbed at a hollow position of the La(Sr)O-terminated surface is readily dissociated, which adds a substantial contribution to the ionic transport at the LSM surface.
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