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.


Published in:
Chemical Physics Letters, 226, 3-4, 245-250
Year:
1994
ISSN:
0009-2614
Laboratories:




 Record created 2009-10-08, last modified 2018-09-13


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