Oxygen Incorporation Reaction into Mixed Conducting Perovskites: a Mechanistic Analysis for (La,Sr)MnO3 Based on DFT Calculations

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.