Title | High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes |
Publication Type | Journal Article |
Year of Publication | 2021 |
Authors | I. Tezsevin, M.C.M van de Sanden, S. Er |
Journal | Journal of Physical Chemistry Letters |
Volume | 12 |
Issue | 17 |
Pagination | 4160-4165 |
Date Published | 04/2021 |
Abstract | 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 calculations, oxygen vacancy formation energy, Evac, data for a pool of all-inorganic ABO3 and A I 0.5 A II 0.5 BO3 cubic perovskites is generated. Using E vac 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 between those of state-of-the-art SOFC cathode and oxygen permeation components. In addition, an intuitive approach to estimate Evac and ASR data of complex perovskites by using solely the easy-to-access data of simple perovskites is shown, which is expected to boost future explorations in the perovskite material search space for genuinely diverse energy applications. |
DOI | 10.1021/acs.jpclett.1c00827 |
Division | MaSF |
Department | AMD |
PID | 36ea5c0a4ea9d4d5b1825c689eec465e |
Dataset DOI | 10.1021/acs.jpclett.1c00827 |
Alternate Title | J. Phys. Chem. Lett. |
Label | OA |
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