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Pure Appl. Chem., 2002, Vol. 74, No. 11, pp. 2097-2100

Catalyic conversion of hydrocarbons in zeolites from first principles

Ľubomír Benco1,2*, Thomas Demuth1,3 and François 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 Malmaison, France
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.