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Vitillo-MIL-2018.pdf (1.11 MB)
Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol
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submitted on 13.12.2018, 10:05 and posted on 13.12.2018, 17:35by Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi
Single non-heme Fe(II) ions present as structural metals
in several metal organic frameworks (e.g. MIL-100, MIL-101, MIL-808) are
identified by Kohn-Sham density functional calculations as promising catalysts
for C-H bond activation, with energetic barriers as low as 40 kJ mol-1
for ethane and 60 kJ mol-1 for methane following oxidative
activation of iron. Through consideration of the full reaction profile leading
to the corresponding alcohols ethanol and methanol, we have identified key
changes in the chemical composition of the node that would modulate catalytic
activity. The thermal and chemical stability of these MOFs together with the
scalability of their syntheses make them attractive catalysts for the selective
low temperature conversion of light alkanes to higher-value oxygenates.