Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations

Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations

Birth of a silanol nest: Reaction paths for the extraction of Al and Si from zeolites by reaction with steam were investigated by first‐principles DFT calculations. The results show that dealumination is energetically favored over desilication (see picture: O red, Si yellow, Al purple, H white)....

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Veröffentlicht in:Angewandte Chemie International Edition 2012-01, Vol.51 (3), p.652-655
Hauptverfasser: Malola, Sami, Svelle, Stian, Bleken, Francesca Lønstad, Swang, Ole
Format: Artikel
Sprache:eng
Schlagworte:
density functional calculations
reaction mechanisms
zeolites
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Beschreibung
Zusammenfassung:Birth of a silanol nest: Reaction paths for the extraction of Al and Si from zeolites by reaction with steam were investigated by first‐principles DFT calculations. The results show that dealumination is energetically favored over desilication (see picture: O red, Si yellow, Al purple, H white).
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201104462