Metal-organic frameworks in catalysis : simulating reactions with acid and gases

Patterson, Benjamin G.
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Due to their networked structure, metal organic frameworks (MOFs) are commercially used to adsorb various gases, liquids, or ions at their metal nodes or sequester the same within their pores. That MOFs are porous, extended solids can make performing density functional theory (DFT) calculations to optimize and explore their electronic and spatial properties complicated. Herein, I will discuss various ways DFT calculations can simplify the investigation of MOF material properties, with specific reference to three MOF systems. The first system is the phosphine-pillared, Co- and Os-containing MOF, Os₂-PCM-201, and its analogue, the arsine-pillared MOF, Os₂-ACM-201. The second is the Cu-containing MOF HKUST-1, which is linked together by 1,3,5- benzenetricarboxylate. The third is the stibine-pillared, Co- and Ag- containing MOF, Ag-SbCM-201. That MOFs are extended solids means that DFT programs that employ periodic boundary conditions must be used unless one is modeling nodes of interest with molecular analogues. The calculation of binding energies and frequencies of vibration (IR modes) are the major topics to be discussed.