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Abstract
Perovskite materials of the form ABO3 are an important family of compounds for use in solid oxide fuel cell (SOFC) cathodes. In particular, their surface properties play an essential role in their catalytic ability. This paper combines bulk defect models fit to experimental data with ab initio surface energies to predict surface vacancy concentrations in (La1-xSrx)MnO3. It is found that the surface vacancy concentration is ~106 times that of bulk under SOFC operating conditions. The enhanced concentration of surface vacancies may play a role in O2 dissociation, incorporation, and surface transport.
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