Density functional study of the mechanism of the Beckmann rearrangement catalyzed by H-ZSM-5: A cluster and embedded cluster study
Article Abstract:
The mechanism of the Beckmann rearrangement (BR) catalyzed by the ZSM-5 zeolite was investigated by both the quantum cluster and embedded cluster approaches at the B3LYP level of theory using the 6-31G-(d,p) basis set. The results suggested that the rate-determining step of the vapor phase of the Beckmann rearrangement on H-ZSM-5 is the rearrangement or tautomerization step.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Nature of the metal-support interaction in bifunctional catalytic Pt/H-ZSM-5 zeolite
Article Abstract:
The metal-support interaction of a dispersed Pt atom on H-ZSM-5 zeolite is investigated by using an embedded cluster and cluster models with the density functional theory/B3LYP functional method. It is found that the Madelung potential of the support is responsible for the observed small red shift of CO on the Pt-H-ZSM-5.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Mechanisms of hydrogen exchange of methane with H-zeolite Y: an ab initio embedded cluster study
Article Abstract:
Ab intio embedded cluster studies on the mechanism of hydrogen exchange of methane with H-Zeolite Y is discussed. The study demonstrates the advantages of the ab initio embedded cluster method in modeling the nature of zeolite active sites, adsorptions and catalytic reactions occurring at these sites.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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