6533b86efe1ef96bd12cb36f

RESEARCH PRODUCT

Comparison of Permeation Measurements and Hybrid Density Functional Calculations on Oxygen Vacancy Transport in Complex Perovskite Oxides

Denis GryaznovStefan BaumannRotraut MerkleEugene A. KotominEugene A. Kotomin

subject

Thermogravimetric analysisMagnetic momentChemistryEnthalpy02 engineering and technologyPermeation010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences7. Clean energy0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergyOxidation stateAb initio quantum chemistry methodsddc:540Physical chemistryPhysical and Theoretical Chemistry0210 nano-technologyPerovskite (structure)Solid solution

description

The oxygen vacancy (VO••) formation enthalpy (ΔHF) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La0.98–xSrxCo0.2Fe0.8O3−δ (x = 0.125–0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO•• and Sr-VO•• distances are analyzed. The strong dependence of formation enthalpy of VO•• on the Fe oxidation state due to variation in Sr and VO•• concentrations is discussed.

yearjournalcountryeditionlanguage
2014-12-04
10.1021/jp509206k