Projectdetails

Iron-exchanged ZSM-5 is an active catalysts for the decomposition of N2O to N2 and O2 and is therefore potentially useful for the removal of N2O from industrial waste stream. It is also used as a catalyst for the direct benzene oxidation to phenol with N2O as oxidants. 1-2

A major challenge or debate on understanding the activity of Fe/ZSM-5 catalysis is about the nature of active sites in ZSM-5 zeolite. Extraframework Fe species can be present as mononuclear, binuclear, and oligonuclear cationic species, neutral iron oxide species, or mixed oxide phases combining Fe and Al. The characterization of configurations with extraframework Fe2+ or Fe3+ cations represents an extremely difficult task because of the low iron concentration in the active catalyst.3

The properties of Fe2+ and Fe3+ cations occupying extraframework positions in zeolites have been the subject of several theoretical studies. The local configurations of the cations depend on the local zeolite environment. The distribution of Al in silicon rich zeolite can affect the structure and properties of catalytically active centers.4-7

Our theoretical research therefore is focused on performing an extensive study of local configurations of Fe species in ZSM-5. The aim of this study is to investigate the reaction mechanism of Fe2+ for N2O decomposition and consequently benzene oxidation to phenol as a function of different zeolite models containing Al atoms in ZSM-5 framework.

These computational modeling studies rely entirely on the availability of modern supercomputers.