Transition Structures and Velocity Constants for Elementary Reactions in Zeolites

Prof. Dr. Joachim Sauer   Humboldt-Universität Institut für Chemie Unter den Linden 6 10099 Berlin Phone: + 49 - 30 - 20 93 - 71 35 Fax: + 49 - 30 - 20 93 - 71 36 E-Mail: sek.qc@chemie.hu-berlin.de Homepage: www.chemie.hu-berlin.de/ag_sauer

Responsible coworker:   Dipl.-Chem. Torsten Kerber Humboldt-Universität Institut für Chemie Unter den Linden 6 10099 Berlin E-Mail: tk@chemie.hu-berlin.de

Abstract

The simulation of heterogeneous catalytic processes requires knowledge about elementary reactive steps. This includes reaction energies, transition structures and energy barriers as well as rate constants. Application of quantum mechanical techniques to elementary reactions in zeolites is complicated by the size of the unit cell and the large number of atoms in the unit cell. Our QM/MM hybrid method will be further developed and employed to estimate energy barriers and rates of hydrocarbon reactions in zeolites. Special intention is paid to the improvement of adding dispersion interactions to density functional theory. These results and findings from participating groups about other steps - such as diffusion - will enable us to simulate the complex catalytic process.