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Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite
Author(s) -
Greatbanks Stephen P.,
Hillier Ian H.,
Sherwood Paul
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199703)18:4<562::aid-jcc9>3.0.co;2-r
Subject(s) - chabazite , zeolite , cluster (spacecraft) , chemistry , proton , catalysis , computational chemistry , brønsted–lowry acid–base theory , chemical physics , physics , organic chemistry , quantum mechanics , computer science , programming language
A number of cluster models used to study the interaction of NH 3 and NH − 4 with the Bronsted sites of the acidic zeolite, chabazite, are assessed by comparison with the results from full periodic Hartree‐Fock calculations. Corrections to bare cluster models to take account of the electrostatic environment due to the periodic zeolite are found to agree well with periodic calculations, and appear to be more successful than a more sophisticated embedding procedure. © 1997 by John Wiley & Sons, Inc.