Selective partial oxidation of light, saturated hydrocarbons has the potential to generate higher value commodity chemicals from currently abundant shale oil gases. Many processes employing heterogeneous catalysts already target such reactivity, but metal-organic frameworks (MOFs), with their tunable composition and porosity, offer intriguing possibilities with respect to the construction of atomically precise oxidation catalysts tuned for specific reactions, e.g., oxidation of methane to methanol, in environments the control of which may offer particular advantages with respect to selectivity and robustness of the catalytic system. Recent developments in our efforts to employ theoretical/computational methods to characterize such systems — working in close conjunction with experimental collaborators — will be described.

In quest of atomically precise catalysts for oxidative C-H bond activation supported in metal-organic frameworks

256th National Meeting (2018)

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