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

submitted on 14.03.2021, 14:49 and posted on 16.03.2021, 06:06 by Ilker Tezsevin, M.C.M. van de Sanden, Süleyman Er

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, Evac, data for a pool of all-inorganic ABO3 and AI0.5AII0.5BO3 cubic perovskites is generated. Using Evac 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 Evac 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.


European Union’s Horizon 2020 Research and Innovation Programme. Grant Agreement no 763909.

"Computational Sciences for Energy Research” of Shell and the Netherlands Organization for Scientific Research (NWO). Grant no 15CSTT05.

NWO Exact and Natural Sciences for the use of supercomputer facilities.


Email Address of Submitting Author


Eindhoven University of Technology



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no competing financial interest.