  Critical to the development of improved solid oxide fuel cell (SOFC)
technology are novel compounds with high oxygen reduction reaction (ORR)
catalytic activity and robust stability under cathode operating conditions.
Approximately 2145 distinct perovskite compositions are screened for potential
use as high activity, stable SOFC cathodes, and it is verified that the
screening methodology qualitatively reproduces the experimental activity,
stability, and conduction properties of well-studied cathode materials. The
calculated oxygen p-band center is used as a first principle-based descriptor
of the surface exchange coefficient (k*), which in turn correlates with cathode
ORR activity. Convex hull analysis is used under operating conditions in the
presence of oxygen, hydrogen, and water vapor to determine thermodynamic
stability. This search has yielded 52 potential cathode materials with good
predicted stability in typical SOFC operating conditions and predicted k* on
par with leading ORR perovskite catalysts. The established trends in predicted
k* and stability are used to suggest methods of improving the performance of
known promising compounds. The material design strategies and new materials
discovered in the computational search help enable the development of high
activity, stable compounds for use in future solid oxide fuel cells and related
applications.
