Kinetic modeling of complex heterogeneously catalyzed reactions using temporal analysis of product method

The study of chemical interactions of reacting molecules on active sites of the catalyst plays an essential role in the heterogeneously catalyzed reactions. The complexity of heterogeneously catalyzed reactions makes it difficult to determine adsorbed intermediates formed during the reaction. The heterogeneously catalyzed reaction can undergo through more than one reaction mechanism with different rate laws. In this master thesis, the Temporal Analysis of Product (TAP) reactor model was used for numerical simulation of the multi-pathway reactions. To perform this, the mathematical model of TAP reactor was derived, and numerical simulation code was developed in the form of IPython notebook and verified with analytical solutions. Then numerical simulation algorithm was applied to simulate multipath CO oxidation in TAP reactor. The catalytic CO oxidation took place on ZnO catalyst via Langmuir-Hinshelwood mechanism, Eley-Rideal mechanism, and the combination of Langmuir-Hinshelwood and Eley-Rideal mechanism. The kinetic data for this reaction mechanism were taken from [1]. The simulation results for all cases indicate that production of CO2 decreases as temperature increases, because of slow adsorption rate of O2. Moreover, simultaneous Langmuir-Hinshelwood and Eley-Rideal mechanism was dominated by Langmuir-Hinshelwood reaction mechanism according to the simulation results