High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

It is a present-day challenge to design and develop oxygen-permeable solid oxide fuel cell (SOFC) electrode electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory calculations, oxygen vacancy formation energy, Evac, data for pool of all-inorganic ABO3 AI0.5AII0.5BO3 cubic perovskites generated. Using Evac perovskites, the area-specific resistance (ASR) data, which related both reduction reaction activity selective ion conductivity materials, calculated. Screening total 270 chemical compositions, 31 are identified as candidates with properties between those state-of-the-art SOFC cathode permeation components. In addition, an intuitive approach estimate ASR complex using solely easy-to-access simple shown, expected boost future explorations in perovskite material search space genuinely diverse energy applications.