Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts

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Abstract
We present a comprehensive survey of different CH activation pathways over various kinds of active sites of terminal oxygens [O] and bridge oxygens [O] by using Mo3O9 model systems. This allows us to provide some insights into fundamental issues concerning CH activation by metal oxo species involved in many heterogeneous, homogeneous, and enzymatic processes. We show that H abstraction is the most feasible reaction pathway for the activation of a CH bond on molybdenum oxides; and that [O] is more active than [O]. Our calculations also suggest that (2+2) can be an alternative if MO bond possesses a high polarity, while (5+2) can provide another effective pathway if two MO bonds are in close proximity. Implications for the related heterogeneous, homogeneous, and enzymatic processes are discussed.
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