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Theoretical studies on VPI-5. Origin of the hydrophilicity

✍ Scribed by Osamu Kitao; Keith E. Gubbins

Book ID
103031749
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
480 KB
Volume
227
Category
Article
ISSN
0009-2614

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✦ Synopsis

The hydrophilic property of VPI-5 is investigated using cluster models by an ab initio MO method. The four cluster models of Al (OH), studied differ from each other in the original locations of the aluminum atom and in whether they are for the hydrate or the dehydrate. Only one model, which has an aluminum site at the center of the fused four-membered rings in the hydrated VPI-5, can adsorb a water molecule with an attractive interaction energy of over 25 kcal/mol. The other models show only repulsive interaction energies.

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NMR studies of the molecular sieve VPI-5
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✍ Heyong He; Waclaw Kolodziejski; Jacek Klinowski πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 350 KB

The preparation of partially hydrated VPI-5, in which water molecules are strongly bonded to l/3 of framework Al atoms but there is no intracrystalline water, can be readily monitored in situ by rH NMR when fully hydrated samples are heated inside an NMR rotor. \*'Al and 3'P MAS NMR spectra have als