Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study.
The article presents a study that determines what drives the structure sensitivity observed for the formation of vinyl acetate (VA) on different ensembles of PdAu alloys by using density functional theory. The structure sensitivity for the synthesis of VA on Pd dimers on PdAu surface alloys resulted...
| Publicado en: | Journal of the American Chemical Society Vol. 130; no. 44; pp. 14406 - 14408 |
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| Autores principales: | , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
11/5/2008
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| Sumario: | The article presents a study that determines what drives the structure sensitivity observed for the formation of vinyl acetate (VA) on different ensembles of PdAu alloys by using density functional theory. The structure sensitivity for the synthesis of VA on Pd dimers on PdAu surface alloys resulted to electronic contributions that favor the reaction on the most open surface due to better adsoption and the Pd template stimulates small changes affecting the reaction barrier for the coupling step. |
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