Using quantum chemical calculations, we have studied the oxidation of methane to methanol and ethane to ethanol using nitrous oxide over well-defined active sites in metal-organic frameworks (MOFs).  These sites occur in the nodes of some MOFs as coordinatively unsaturated metal sites, for example in MOF-74, or as small metal-oxide clusters that can be synthesized using atomic-layer deposition (ALD) on OH-containing linkers in the MOF.  ALD creates the possibility of synthesizing a variety of cluster sizes and compositions, which can be evaluated computationally by understanding the mechanism and finding scaling relations.  Where possible, we make connections between these results and recent literature results for selective oxidation of methane over copper- and iron-containing zeolites.

Computational studies of the oxidation of C1 and C2 alkanes to alcohols using metal-organic frameworks

255th National Meeting (2018)

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