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Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion
Author(s) -
To Judy,
Sokol Alexey A.,
French Samuel A.,
Catlow C. Richard A.,
Sherwood Paul,
van Dam Huub J. J.
Publication year - 2006
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.200503006
Subject(s) - heteroatom , hydrolysis , inversion (geology) , chemistry , active site , doping , crystallography , stereochemistry , materials science , organic chemistry , catalysis , optoelectronics , geology , ring (chemistry) , paleontology , structural basin
A break and a flip : Quantum mechanical/molecular mechanical calculations are used to investigate the structures of the active sites in silicalite doped with heteroatoms from Groups 4 and 14. These calculations reveal that tripodal (see picture; Si yellow, O red, H white, heteroatom blue) or bipodal sites, formed through hydrolysis and inversion, are preferred.