Ph.D. thesis Dr. Manuel J. Louwerse

On May 27th, 2008, Dr. Manuel J. Louwerse successfully defended his Ph.D. thesis entitled
“Computational Modeling of Oxidation Catalysis
Studies concerning Fenton’s reaction”.
Dr. Manuel Louwerse was supervised by promotor Prof. Dr. Evert Jan Baerends.
A PDF file of this thesis is available from the Ph.D. Theses section. Contact SCM to obtain a free paper copy in book form (limited availability).

The main subject of his thesis is a theoretical investigation of the Fenton reaction, which is a very elegant and environmentally friendly way to oxidize substances using Fe²⁺ ions and hydrogen peroxide in water. This reaction has been known since the late 19th century, but there is still a long-lasting debate on the exact mechanism of this reaction. In this thesis, several reactions and reactants that take part in this Fenton reaction have been studied in detail using density functional theory (DFT) calculations and Car-Parrinello simulations. The ADF program was used in part of this thesis, namely in DFT calculations of FeO²⁺ (complexes). A gas phase micro-solvation model and the conductor-like screening model (COSMO) of solvation were used in these calculations.