6533b7dbfe1ef96bd126ff02
RESEARCH PRODUCT
Oxygen Incorporation Reaction into Mixed Conducting Perovskites: a Mechanistic Analysis for (La,Sr)MnO3 Based on DFT Calculations
Rotraut MerkleJoachim MaierYuri A. MastrikovEugene A. KotominEugene HeifetsMaija Kuklasubject
Reaction rateSurface oxygenComputational chemistryChemistryVacancy defectchemistry.chemical_elementMolecular oxygenOxygenTransition stateProbable mechanismdescription
Based on DFT calculations of intermediates and transition states, several hypothetical mechanisms for oxygen incorporation into mixed conducting La1-xSrxMnO3{plus minus}d perovskites are discussed. In the most probable mechanism, the rate-determining step comprises the encounter of a highly mobile surface oxygen vacancy and a molecular oxygen adsorbate. Starting from these results, the variation of reaction rates for different materials is explored.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-09-25 | ECS Transactions |