Methane Activation Using Transition Metal Oxide Catalysts

Methane, the primary component in natural gas, is one of the most abundant natural resources on Earth. Methane can be converted to methanol, aromatic compounds, and higher hydrocarbons and can be used to produce hydrogen. Methane's inert carbon-hydrogen bond makes converting it to other chemicals difficult. Activating the C-H bond in methane and other hydrocarbons by catalysis is a Grand Challenge in chemistry. We are using Density Functional Theory (DFT) to study methane activation. We are studying the oxides of the group VIB and VIIB transition metals such as ReO₂⁺ and WO₂⁺ as potential catalysts. Calculations were done for gas-phase metal clusters of MO₂⁺ attached to a model zeolite site, Al(OH)₄^-. The calculations predict the relative energies of the starting compounds, transition state, and products. This yields reaction barrier heights for C-H cleavage and subsequent reactions. The predicted barrier heights can be used for catalyst selection and design.