DFT calculations were performed to study NOx reduction in BaNaY zeolites and hydroperoxide decomposition in two metal-organic frameworks. The calculations provided insights on dissociative adsorption of proposed reaction intermediates in BaNaY zeolites, that is adsorption of neutral HX versus H+X-.  Two factors were found to affect dissociative adsorption:  the local environment (especially the distance between the Al atoms associated with the Ba cation) and the acidity of the adsorbate molecule.  The effects of long-range electrostatics were also investigated.  DFT calculations also provided insight about the ability of Co- and Cu-containing MOFs to decompose hydroperoxides as part of the oxidation of tetralin using air as the oxidant.  The calculations suggest that the catalysis occurs on the external crystal surface in these particular systems.  Preliminary calculations involving under-coordinated metal atoms as a model for metal sites on the MOF exterior crystal surface suggest that these sites could be catalytically active.

DFT studies of oxidation and reduction catalysis in MOFs and zeolites

244th National Meeting (2012)

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