Computational Study on the Catalytic Mechanism of Oxygen Reduction on La₀.₅Sr₀.₅MnO₃ in Solid Oxide Fuel Cells

Computational Study on the Catalytic Mechanism of Oxygen Reduction on La₀.₅Sr₀.₅MnO₃ in Solid Oxide Fuel Cells

Designing better cathode materials for solid oxide fuel cells can be aided by quantum‐chemical calculations on oxygen reduction on Sr‐doped LaMnO3 surfaces (La0.5Sr0.5MnO3=LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo‐ (La‐super and Mn‐super) and peroxo‐like (...

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Veröffentlicht in:Angewandte Chemie (International ed.) 2007-01, Vol.46 (38), p.7214-7219
Hauptverfasser: Choi, YongMan, Lin, M.C, Liu, Meilin
Format: Artikel
Sprache:eng
Schlagworte:
ab initio calculations
fuel cells
molecular dynamics
reaction mechanisms
reduction
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Zusammenfassung:Designing better cathode materials for solid oxide fuel cells can be aided by quantum‐chemical calculations on oxygen reduction on Sr‐doped LaMnO3 surfaces (La0.5Sr0.5MnO3=LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo‐ (La‐super and Mn‐super) and peroxo‐like (Mn‐per) intermediates, dissociation and incorporation into the bulk (La‐diss and Mn‐diss), and diffusion to a more stable site (Product). YSZ=yttria‐stabilized zirconia.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200700411