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Selective Propene Epoxidation on Immobilized Au6–10 Clusters: The Effect of Hydrogen and Water on Activity and Selectivity |
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| Authors: | Sungsik Lee Dr. Luis M. Molina Dr. María J. López Prof. Julio A. Alonso Prof. Bjørk Hammer Prof. Byeongdu Lee Dr. Sönke Seifert Dr. Randall E. Winans Dr. Jeffrey W. Elam Dr. Michael J. Pellin Dr. Stefan Vajda Dr. |
| Affiliation: | 1. Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (USA);2. Departamento de Física Teórica, Atómica y óptica, Universidad de Valladolid, 47011 Valladolid (Spain), Fax: (+34)?983‐423‐013;3. iNano and Department of Physics and Astronomy, University of Aarhus, Ny Munkegade, 8000 Aarhus C (Denmark);4. X‐ray Sciences Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (USA);5. Energy Systems Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (USA);6. Materials Sciences Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (USA);7. Center for Nanoscale Materials, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (USA);8. Department of Chemical Engineering, School of Engineering & Applied Sciences, Yale University, 9 Hillhouse Avenue, New Haven, CT 06520 (USA) |
| Abstract: | Epoxidation made easy : Subnanometer gold clusters immobilized on amorphous alumina result in a highly active and selective catalyst for propene epoxidation. The highest selectivity is found for gas mixtures involving oxygen and water, thus avoiding the use of hydrogen. Ab initio DFT calculations are used to identify key reaction intermediates and reaction pathways. The results confirm the high catalyst activity owing to the formation of propene oxide metallacycles. Al green, Au yellow, O red, and C gray.  |
| Keywords: | cluster compounds density functional calculations epoxidation gold propene |