Activated metal organic frameworks are capable of capturing CO2 gas either through physisorption or chemisorption and show promise for eventual use as filters in coal burning plants. Computational studies have been performed on magnesium and zinc centered MOFs. Fe(II) is another interesting possibility because of its multiconfigurational nature and ubiquity. A systematic computational and experimental study of Fe-MOF-74 is proposed that might demonstrate its utility as a CO2 filter. High-level quantum mechanical calculations have been performed on a cluster model derived from X-Ray crystallography. The CO2-MOF PES was determined with the UFF and is employed for subsequent CASSCF and CASSPT2 electronic structure characterizations. The NEMO interaction energy decomposition is employed to develop intermolecular force field parameters. These are used to perform Grand Canonical Monte Carlo simulations to determine the CO?2 adsorption properties in Fe-MOF-74.

Mixed level approach to computing CO<sub>2</sub> adsorption in Fe-MOF-74

245th National Meeting (2013)

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Mixed level approach to computing CO2 adsorption in Fe-MOF-74

Mixed level approach to computing CO₂ adsorption in Fe-MOF-74