An ab initio study of the oxygen defect formation and oxide ion migration in (Sr1-xPrx)2FeO4±?

The Srn+1FenO3n+1 Ruddlesden-Popper (RP) perovskite family displays promising oxygen permeability and serves as a host stoichiometry for the design of solid oxide electrode materials. A strategy to tune electronic ionic properties is introduction substitutional dopants like Pr3+ A-site. In this study, we investigate bulk structural, electronic, migration n = 1 RP (Sr1-xPrx)2FeO4±? (x 0, 0.125, 0.25, 0.375, 0.5). partial pressure adjusted elucidate how anodic cathodic operating conditions influence formation defects. Under conditions, vacancy dominant defect all dopant-configurations. defects dominate configurations from x 0 0.375 while peroxide interstitial becomes primary 0.5. Next, examine relationship between concentration, iron oxidation state, charge compensation with explain trends in energies. Results clarify role lanthanide A-site on conductivity Sr-based perovskites. These atomic-scale insights suggest directions perovskites SOFCs.