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Zeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study

Senger, Stefan; Radom, Leo

Description

The B3-LYP/6-311+G(3df,2p)//B3-LYP/6-31G(d) procedure has been used to study the zeolite catalyzed hydrogenation of prototypical doubly bonded systems. Both Bronsted acid and alkali metal sites in model zeolites have been examined. For the hydrogenation of ethene, the barrier is predicted to be lowered by about 50% at the Bronsted acid sites and by about 40% at the alkali metal sites. The barriers for the hydrogenation of formimine and formaldehyde are predicted to be lowered even more...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
URI: http://hdl.handle.net/1885/89846
Source: Journal of the American Chemical Society
DOI: 10.1021/ja9935097

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