Quantum Chemistry Studies of Catalytic and Photocatalytic Materials: Transition Metal Substitution, Active Sites, Thermodynamics and Reaction Mechanisms

Similar computational methods are used to investigate reaction mechanisms for the high temperature decomposition of Bronsted acid and hydroxyl nest sites in zeolite materials. The decomposition of these sites is generally attributed to a dehydration mechanism. However, comparable reaction energies are predicted for proposed dehydrogenation pathways, suggesting that both reactions are likely to occur. This is consistent with recent experimental reports that have identified H2 as the primary product from thermally treated zeolites. Predicted geometries and optical absorption spectra of the proposed dehydrogenation products are consistent with experimental results, providing insight into the structure of active sites in zeolite materials used in high temperature industrial applications.