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Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations
Author(s) -
Malola Sami,
Svelle Stian,
Bleken Francesca Lønstad,
Swang Ole
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201104462
Subject(s) - silanol , zeolite , chemistry , density functional theory , inorganic chemistry , chemical engineering , catalysis , materials science , computational chemistry , organic chemistry , engineering
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).