Loading...
research article
1st Principles Molecular-Dynamics Calculation of the Structure and Acidity of a Bulk Zeolite
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.
Type
research article
Web of Science ID
WOS:A1994PC58700004
Authors
Publication date
1994
Published in
Volume
226
Issue
3-4
Start page
245
End page
250
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
Use this identifier to reference this record