Thesis

A copy of the thesis can be downloaded using one of the links below:

Download Low resolution (150 dpi) 6,094,928 bytes
Download Medium resolution (300 dpi) 23,724,079 bytes

Abstract

In this dissertation, the kinetics and mechanism of the Fischer-Tropsch reaction are investigated. The Fischer-Tropsch reaction is a very complex reaction involving many elementary reaction steps. The rate of these steps depends in a sensitive manner on the type of transition metal, the surface metal atom topology and the composition of the adsorbed layer. While density functional theory methods provide accurate data for the rate constants for these elementary reaction steps, microkinetics simulations allow to predict the compositon of the adsorbed layer on the surface as well as the rates of all elementary reaction steps. In this manner, important issues can be resolved that pertain to the mechanism of the ­Fischer-Tropsch reaction such as the dominant reaction pathway from reactants (CO and H2) to products (alkanes, alkenes, oxygenates and water). Pertinent questions relevant to the Fischer-Tropsch reaction treated in this thesis are as follows. What is the manner of CO dissociation? Which of the two main proposed mechanisms for chain growth - the carbide mechanism or the CO insertion mechanism - dominates? What are the rate-controlling steps and which elementary reaction steps influence the product selectivity?

Cover