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 potentialuse as high activity, stable SOFC cathodes, and it is verified that thescreening methodology qualitatively reproduces the experimental activity,stability, and conduction properties of well-studied cathode materials. Thecalculated oxygen p-band center is used as a first principle-based descriptorof the surface exchange coefficient (k*), which in turn correlates with cathodeORR activity. Convex hull analysis is used under operating conditions in thepresence of oxygen, hydrogen, and water vapor to determine thermodynamicstability. This search has yielded 52 potential cathode materials with goodpredicted stability in typical SOFC operating conditions and predicted k* onpar with leading ORR perovskite catalysts. The established trends in predictedk* and stability are used to suggest methods of improving the performance ofknown promising compounds. The material design strategies and new materialsdiscovered in the computational search help enable the development of highactivity, stable compounds for use in future solid oxide fuel cells and relatedapplications.
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