Selective Propene Epoxidation on Immobilized Au6–10 Clusters: The Effect of Hydrogen and Water on Activity and Selectivity期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Selective Propene Epoxidation on Immobilized Au6–10 Clusters: The Effect of Hydrogen and Water on Activity and Selectivity

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

Institution:	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

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