Understanding and mitigating A-site surface enrichment in Ba-containing perovskites: a combined computational and experimental study of BaFeO<sub>3</sub>
Jiapeng Liu, Jun Kyu Kim, Yuhao Wang, Hyunseung Kim, Alessio Belotti, Bonjae Koo, Zheng Wang, WooChul Jung, Francesco Ciucci
Abstract
In the perovskite oxide BaFeO 3 , inducing a tensile in-plane strain or introducing a larger radius cation suppresses the surface Ba enrichment. In turn, a reduced surface Ba concentration improves the surface electrocatalytic activity.
Topics & Concepts
Perovskite (structure)Tensile strainOxideMaterials scienceRADIUSSurface (topology)Plane (geometry)Ultimate tensile strengthStrain (injury)Chemical engineeringChemical physicsNanotechnologyComposite materialCrystallographyChemistryMetallurgyGeometryComputer scienceEngineeringMathematicsMedicineComputer securityInternal medicineAdvancements in Solid Oxide Fuel CellsMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of Oxides