Density functional theory study of proton mobility in zeolites: Proton migration and hydrogen exchange in ZSM-5

Article Abstract:

Density functional theory was used to identify the reaction pathways for proton migration in a model that represents the zeolite ZSM-5. Through the systematic application of density functional theory and the constrained cluster method to a series of hydrogen exchange reactions, a qualitative relationship was obtained between the activation energy for exchange and chemical properties of the gas-phase species.

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Probing [Cu.sup.I]-exchanged zeolite with CO: DFT modeling and experiment

Article Abstract:

The addition of CO on Cu-exchanged zeolite is examined by using quantum chemical calculations based on density functional theory (DFT). The results have shown the strong interaction between the zeolite and the cations and have supported the hypotheses that [Cu.sup.I]Y catalysts behave as a supermolecule.

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Solid-state NMR studies of lead-containing zeolites

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The (super 207)Pb NMR spectra and (super 27)Al-(super 207)Pb double resonance data that is derived from a series of lead containing zeolites is described. The results of double resonance experiments on dehydrated samples yielding Pb-Al distances consistent with respect to X-ray structure are discussed.

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