First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

L. Campana, A. Selloni, J. Weber, A. Pasquarello, I. Papai, A. Goursot

Research output: Contribution to journalArticle

43 Scopus citations

Abstract

Local density functional theory within the framework of the Car-Parrinello method has been used to study the structural parameters and the energetics of offretite, when a Si4+ ion is substituted by (Al3+, H+). The calculations have been performed on a periodically repeated unit cell with 54 atoms and a proton. In agreement with previous cluster calculations, we conclude that the sites with the lowest (Al, H)/Si substitution energies are also those with the largest proton affinity. In addition a correlation previously reported between acidity and AlOSi bond angles is confirmed.

Original languageEnglish (US)
Pages (from-to)245-250
Number of pages6
JournalChemical Physics Letters
Volume226
Issue number3-4
DOIs
StatePublished - Aug 19 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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