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.

Science & research, Research, Quantum chemistry

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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.

Platinum compounds

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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.

Industrial Gas Manufacturing, Industrial gases, Hydrogen, Methane, Atomic properties

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