Influence of oxygen on the UV-photocatalyzed generation of pyrene cation radicals in the zeolites X and Y

Article Abstract:

The photoinduced generation of pyrene cation radicals (Py+.) is examined as a function of oxygen pressure in the internal cavities of the zeolites NaX and NaY. The important difference between zeolites that vary in electronegativity and photoinduced charge separation, involving neutral molecules, affected by hydration of the zeolite are illustrated.

Cations, Photochemistry, Properties

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Theoretical investigation of the dimerization of linear alkenes catalyzed by acidic zeolites

Article Abstract:

The zeolite-catalyzed dimerization of ethene, propene, 1-butene, and trans-2-butene are analyzed using quantum chemical methods. The study reveals that the concerted mechanism showed, protonation and C-C bond formation occur simultaneously, whereas, the stepwise mechanism proceeds via alkoxide formation followed by C-C bond formation.

Quantum chemistry, Chemical bonds

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Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites. II. Prediction of alkenes adsorption and alkane/alkane selectivity in silicate

Article Abstract:

Alkane pure components and alkane/alkane binary mixtures adsorption isotherms computed by grand canonical Monte Carlo simulations are discussed. Simple combining rules are used for the determination of cross potential parameters and the anisotropic united atom AUA model for hydrocarbon interactions.

Alkanes, Atmospheric temperature

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