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Scientific article
English

Density functional calculations on model clusters of zeolite-ß

Published inJournal of physical chemistry. C, vol. 98, no. 17, p. 4654-4659
Publication date1994
Abstract

The substitution of silicon by aluminum at different tetrahedral sites of zeolite-@ in the presence of H+ and Na+ has been investigated by density functional calculations on pentameric model clusters. It is found that the relative substitution energies are within a narrow range, which is 1.4 kcal/mol in the presence of proton and 0.7 kcal/mol in the presence of Na+. For the protonated case, the A1 substitution is the least favored at sites associated with two four-membered rings. The structure of the A104 unit is considerably distorted in the protonated clusters due to the formation of a strong OH bond. The sodium ion has a less significant effect on the geometry of the A104 unit, since it forms much weaker bonds with two 0 atoms.

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Citation (ISO format)
PAPAI, Imre et al. Density functional calculations on model clusters of zeolite-ß. In: Journal of physical chemistry. C, 1994, vol. 98, n° 17, p. 4654–4659. doi: 10.1021/j100068a028
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ISSN of the journal1932-7447
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