Trends in Surface Oxygen Formation Energy in Perovskite Oxides
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Ken‐ichi Shimizu
Abstract
values, typically exceeding 4 eV/atom, suggesting that these materials are less reactive when O vacancy formation is involved in the reaction mechanism.
Topics & Concepts
Perovskite (structure)Reactivity (psychology)CatalysisDensity functional theoryMetalMaterials scienceBand gapVacancy defectTransition metalOxygenInorganic chemistryBinding energyActivation energyChemical physicsPhysical chemistryChemistryComputational chemistryCrystallographyMetallurgyAtomic physicsPhysicsOrganic chemistryPathologyMedicineOptoelectronicsAlternative medicineBiochemistryElectronic and Structural Properties of OxidesAdvancements in Solid Oxide Fuel CellsMagnetic and transport properties of perovskites and related materials