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

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

Research output: Contribution to journalArticle

42 Citations (Scopus)

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
Pages (from-to)245-250
Number of pages6
JournalChemical Physics Letters
Volume226
Issue number3-4
DOIs
Publication statusPublished - Aug 19 1994

Fingerprint

Zeolites
Acidity
acidity
Molecular dynamics
Protons
molecular dynamics
protons
Density functional theory
affinity
Substitution reactions
Railroad cars
Ions
substitutes
density functional theory
Atoms
cells
atoms
ions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite. / Campana, L.; Selloni, A.; Weber, J.; Pasquarello, A.; Pápai, I.; Goursot, A.

In: Chemical Physics Letters, Vol. 226, No. 3-4, 19.08.1994, p. 245-250.

Research output: Contribution to journalArticle

Campana, L. ; Selloni, A. ; Weber, J. ; Pasquarello, A. ; Pápai, I. ; Goursot, A. / First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite. In: Chemical Physics Letters. 1994 ; Vol. 226, No. 3-4. pp. 245-250.
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