Proton migration barriers in BaFeO<sub>3−<i>δ</i></sub> – insights from DFT calculations
Maximilian F. Hoedl, Andrei Chesnokov, Denis Gryaznov, Rotraut Merkle, E. A. Kotomin, Joachim Maier
Abstract
O–O and O–H distances co-determine the proton migration barrier in triple conducting BaFeO 3− δ .
Topics & Concepts
ProtonDensity functional theoryMaterials scienceChemical physicsPhysicsComputational chemistryNuclear physicsChemistrySolid-state spectroscopy and crystallographyAdvancements in Solid Oxide Fuel CellsAdvanced Battery Materials and Technologies