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 |
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| container_issue | 38 |
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| container_title | Angewandte Chemie (International ed.) |
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| creator | Choi, YongMan Lin, M.C Liu, Meilin |
| description | 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. |
| doi_str_mv | 10.1002/anie.200700411 |
| format | Article |
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| identifier | ISSN: 1433-7851 |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | ab initio calculations fuel cells molecular dynamics reaction mechanisms reduction |
| title | Computational Study on the Catalytic Mechanism of Oxygen Reduction on La₀.₅Sr₀.₅MnO₃ in Solid Oxide Fuel Cells |
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