Density functional calculations on model clusters of zeolite-β

Imre Pápai, Annick Goursot, François Fajula, Jacques Weber

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The substitution of silicon by aluminum at different tetrahedral sites of zeolite-β 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 Al substitution is the least favored at sites associated with two four-membered rings. The structure of the AlO4 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 AlO4 unit, since it forms much weaker bonds with two O atoms.

Original languageEnglish
Pages (from-to)4654-4659
Number of pages6
JournalJournal of physical chemistry
Issue number17
Publication statusPublished - Dec 1 1994


ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Pápai, I., Goursot, A., Fajula, F., & Weber, J. (1994). Density functional calculations on model clusters of zeolite-β. Journal of physical chemistry, 98(17), 4654-4659.