<p>It is a present-day
challenge to design and develop oxygen permeable solid oxide fuel cell (SOFC) electrode
and electrolyte materials that operate at low temperatures. Herein, by
performing high-throughput density functional theory (HT-DFT) calculations, oxygen
vacancy formation energy, <i>E</i><sub>vac</sub>, data for a pool of
all-inorganic ABO<sub>3</sub> and A<sup>I</sup><sub>0.5</sub>A<sup>II</sup><sub>0.5</sub>BO<sub>3</sub>
cubic perovskites is generated. Using <i>E</i><sub>vac</sub> data of
perovskites, the area-specific resistance (ASR) data, which is related to both oxygen
reduction reaction activity and selective oxygen ion conductivity of materials,
is calculated. Screening a total of 270 chemical compositions, 31 perovskites are
identified as candidates with properties that are in between state-of-the-art
SOFC cathode and oxygen permeation components.
In addition, an intuitive approach to estimate <i>E</i><sub>vac</sub> and ASR data
of complex perovskites solely by using the easy-to-access data of simple
perovskites is shown, which is expected to boost future explorations on
perovskite material search space for genuinely diverse energy applications.</p>