Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002



Modelling of catalytic reactions in {CO2+H2+NH3} system


Sławomir Ostrowski, Michal H. Jamroz, and Marek A.  Borowiak


Industrial Chemistry Research Institute, Warsaw, Poland




In the field of modern industrial catalysis one of a problem is to search for high selective catalysts for the reactions to mono-alkylated amines. The goal of this work is to show application of our new tool for design of catalysts - an Impulse Oscillation Model (IOM)1 - for the catalytic reactions in {CO2+H2+NH3} system. The system was experimentally studied by Baiker et al.2, where was shown among Cu, Ag, Ni, Pt, Co, Fe metallic catalysts supported on Al2O3 the Cu-Al2O3 is the most selective one to mono-alkylated amines.

In the IOM model basically IR vibrational modes of the reactants and catalytic center are regarded as parameters, which are assumed to be a representation of the electron density distribution in the system. For assumed type of catalyst (e.g., metal oxides or metals supported on oxide etc.) and reaction mechanism, we search for the frequencies of the reactants and catalytic center synchronization, by a computer program, to obtain optimal conditions for the reaction to occur. As results of computation we obtain a set of the ranges of the wavenumbers where the vibrational modes of the catalytic center should appear. It makes possible to assign the vibrators to a particular catalytic system or at least to reduce the number of possible catalysts.

We present result of the IOM modelling for the following subsystem



Our computation selects the copper catalysts as the best for the reactions to mono-alkylated amines in the system. It fully agrees with the experimental results2.


This work is part of the COST D9/0012/98 supported in Poland with KBN grant No 3T09B 05017.


1 M. A. Borowiak, J. Mol. Cat. A: Chemical 156 (2000) 21-57.

2 S. V. Gredig, R. A. Koppel, A. Baiker, App. Catal. A: General 162 (1997) 249-260.