Abstract: The focus of this project is the study of catalysts for the conversion of methane to methanol as a new energy source. The methanol economy may prove to solve the problems that other energy sources create. Transition metals are treasured for their ability to assist with catalyzing reactions, including those which are used in new energy sources such as methanol based. In the past, transition metals have been used for the conversion of methane to methanol. Their catalytic efficiencies of Titanium oxides are modeled and explained based on the compound’s electron structure and how the catalytic efficiency could be improved even more by forcing the catalyst to react with methane in different ways (which are much easier to study computationally than experimentally, due to economic reasons). Catalytic oxidation reactions are crucial for chemical synthesis in pharmaceutical and petrochemicals industries. Prior research results have been controversial regarding the efficiencies of each catalyst. However, the contradictory results are due to inconsistencies of the theoretical and computational models which I reconcile in my model.
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