Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygenp-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.

• NS
  National Science Foundation
• UD
  U.S. Department of Energy
• MR
  Materials Research Science and Engineering Center, Harvard University
• BE
  Basic Energy Sciences
• DO
  Division of Materials Sciences and Engineering