A Density Functional Theory Study of Self-Regenerating Catalysts LaFeMO (M = Pd, Rh, Pt).
Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFeMxO (M = Pd, Rh, Pt) perovskite catalyst surfaces. It was found that the surface segregation of Pd and Pt is significantly stabilized by the introduction...
| Publicado en: | Journal of the American Chemical Society Vol. 133; no. 46; pp. 18506 - 18510 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
11/23/2011
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| Sumario: | Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFeMxO (M = Pd, Rh, Pt) perovskite catalyst surfaces. It was found that the surface segregation of Pd and Pt is significantly stabilized by the introduction of O vacancies, whereas the solid-solution phase is favorable for Rh, suggesting an important role of O vacancies in the self-regeneration of Pd and Pt. On the basis of the results, we propose a possible scenario for the self-regeneration of the precious metal in the perovskite catalyst. |
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