@article{8769,
  author = {I. Tezsevin and M.C. M. van de Sanden and S. Er},
  title = {High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes},
  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.
},
  year = {2021},
  journal = {Journal of Physical Chemistry Letters},
  volume = {12},
  pages = {4160-4165},
  month = {04/2021},
  doi = {10.1021/acs.jpclett.1c00827},
  language = {eng},
}