Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion | Zendy

To Judy | Zendy; Sokol Alexey A. | Zendy; French Samuel A. | Zendy; Catlow C. Richard A. | Zendy; Sherwood Paul | Zendy; van Dam Huub J. J. | Zendy

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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.

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