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RESEARCH PRODUCT

Ab initio modelling of oxygen vacancies and protonic defects in La1−xSrxFeO3−δ perovskite solid solutions

Joachim MaierRotraut MerkleEugene A. KotominEugene A. KotominDenis Gryaznov

subject

Renewable Energy Sustainability and the EnvironmentChemistryInorganic chemistryAb initio02 engineering and technologyGeneral ChemistryElectrolyte010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesAb initio quantum chemistry methodsOxidation statevisual_artvisual_art.visual_art_mediumPhysical chemistryGeneral Materials ScienceCeramic0210 nano-technologyHydration energyPerovskite (structure)Solid solution

description

Using hybrid density functionals, detailed ab initio calculations were performed for oxygen vacancies and protons in La1−xSrxFeO3−δ perovskite solid solutions which may serve as a cathode material in protonic ceramic fuel cells. The atomic and electronic structures of different configurations of defects and the role of Fe oxidation state are analyzed in detail. The energetics of the reduction and hydration reactions are investigated. The hydration energy is found to be significantly smaller than for Ba(Zr1−xYx)O3−x/2 electrolyte materials, and the role of basicity as one decisive factor is discussed.

yearjournalcountryeditionlanguage
2016-01-01Journal of Materials Chemistry A
https://doi.org/10.1039/c6ta04109d