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Scientific article
English

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

Published inChemical physics letters, vol. 226, no. 3-4, p. 245-250
Publication date1994
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 Al---O---Si bond angles is confirmed.

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Citation (ISO format)
CAMPANA, Luca et al. First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite. In: Chemical physics letters, 1994, vol. 226, n° 3-4, p. 245–250. doi: 10.1016/0009-2614(94)00731-4
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ISSN of the journal0009-2614
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