Sieving properties of zeolites for C6-C8 hydrocarbons: the effects of a trimethyltin complex grafted on the pore edge

Article Abstract:

How the potential of mean force between the zeolite and the two model hydrocarbon adsorbates are influenced by the grafting of one Sn(Me)3 group on the pore edge was studied. Maps of the potential mean force have been derived with the Monte Carlo and statistical perturbation methods. Results show the pore size reduction not only agrees with experimental results but there is also an attractive well just below the surface which traps the first incoming molecule. The grafting on the energy of interaction between the adsorbate and zeolite disappears as soon as the center of the molecule reaches the second intersection.

Hydrocarbons, Zeolites, Molecular sieves

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On the nature of the Lewis acid sites of aluminum-modified silica. A theoretical and experimental study

Article Abstract:

IR spectroscopy and catalytic experiments were used in probing the structure of Lewis acid sites of aluminum-modified silica. Semiempirical calculations were also performed using the MNDO Hamiltonian feature of the MOPAC 6.0 program. The Gaussian 94 program was used in carrying out ab initio theoretical calculations. IR and catalytic results indicated that silica treated with Et2AlCl is a stronger Lewis acid than silica treated with Me3Al. The theoretical computations agree with experimental data indicating aluminum sites with a chlorine atom have higher Lewis acidities than AlCl3.

Silica, Acids, Silicon dioxide

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