Theoretical study on the dehydrogenation reaction of alkanes catalyzed by zeolites containing nonframework gallium species
Article Abstract:
The dehydrogenation reaction of light alkanes in gallium containing zeolites was studied by using density functional theory (DFT) and a nonframework gallium species in the dihydridegallium ion form. The reactions occurring through the 3-step mechanism showed smaller activation barriers and sensitivity to the substrate geometry, while concerted mechanism was much less dependent on the substrate geometry.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Rotational motion of alkanes on zeolite ZK-5 studied from (super 1) H- (super 13) C NMR cross-relaxation
Article Abstract:
An (super 1) H- (super 13) C nuclear magnetic resonance (NMR) cross-relaxation study of the rotational mobility of butane and pentane, adsorbed on zeolite ZK-5, is presented. This cross-relaxation as a function of temperature reveals detailed information about the time scale and activation energy of the underlying molecular motion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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A periodic DFT study of isobutene chemisorption in proton-exchanged zeolites: Dependence of reactivity on the zeolite framework structure
Article Abstract:
Isobutene chemisorption within proton-exchanged zeolites is investigated using periodic density functional theory method. Fluctuations of the activation energies are observed as a function of the match of the transition state structures with the zeolite cavities.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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