Catalyic conversion of hydrocarbons in zeolites from first principles
L. Benco1,2,*, T. Demuth1,3, and F. Hutschka4
1 Institute for Materials Physics and Center
for Computational Materials Science, Sensengasse 8, Vienna University,
A-1090 Vienna, Austria;
2 Institute of Inorganic Chemistry, Slovak Academy of Sciences,
Dúbravská cesta 9, SK-84236 Bratislava, Slovakia;
3 Institut Français du Pétrole, F-92852 Rueil
4 Totalfinaelf, Centre Européen de Recherche et Technique,
B.P.27,F-76700, Harfleur, France
Abstract: The application of the density functional techniques
to processes of the conversion of hydrocarbons in zeolites has been
reviewed. The conversion of hydrocarbons over zeolites is an important
industrial process. The microscopic steps of the conversion, however,
are still not satisfactorily understood. In order to examine reaction
pathways, both static and molecular dynamics density functional theory
(DFT) calculations have been performed. Simulated structural and spectral
properties compare reasonably with experimental data. Comparison of
energies of physisorption and chemisorption indicates possible reaction
channel of the conversion through the chemisorption at the specific
O-sites of the zeolite.
* Lecture presented at the 5th Conference on Solid
State Chemistry (SSC 2002), Bratislava, Slovakia, 7-12 July 2002. Other
presentations are published in this issue, pp.
Page last modified 7 February 2003.
Copyright © 2003 International Union of Pure and Applied Chemistry.
Questions or comments about IUPAC, please contact, the Secretariat.
Questions regarding the website, please contact web