Low-Basicity Oxygen Atoms: A Key in the Search for Propylene Epoxidation Catalysts

Gotta have copper: DFT studies indicate that the performance of heterogeneous epoxidation catalysts depends on the first step in the reaction between oxygen atoms and propylene molecules coadsorbed on the metal surface (see picture; C yellow, H light blue, O red). The high basicity of oxygen atoms o...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2007-01, Vol.46 (12), p.2055-2058
Main Authors: Torres, Daniel, Lopez, Nuria, Illas, Francesc, Lambert, Richard M.
Format: Article
Language:English
Subjects:
basicity
chemoselectivity
density functional calculations
epoxidation
heterogeneous catalysis
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Summary:Gotta have copper: DFT studies indicate that the performance of heterogeneous epoxidation catalysts depends on the first step in the reaction between oxygen atoms and propylene molecules coadsorbed on the metal surface (see picture; C yellow, H light blue, O red). The high basicity of oxygen atoms on silver favors allylic hydrogen stripping, whereas the low basicity of oxygen atoms on copper favors metallacycle formation and subsequent epoxidation.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200603803