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.

Gallium Compounds

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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.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Normal Butane, Pentanes, Analysis, Conformational analysis, Adsorption, Butane, Rotational motion, Rotation (Motion), Pentane

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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.

Isobutane

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