Abstract
Doped lanthanum cobaltite and its derivatives are used as cathode materials in solid oxide fuel cell. It is expected that the high catalytic materials for oxygen adsorption and dissociation on oxide surface are found by the controlling the electronic structure of doped lanthanum cobaltite. In this study, we analyzed the stability of oxygen vacancy and surface reaction of oxygen under different spin states of Co ion in Sr doped LaCoO3 by using density functional theory. We clearly found that the difference of oxygen vacancy position and spin state of Co ion affects the reactivity of oxygen on surface.
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