Metal-organic frameworks (MOFs) are an interesting class of crystalline nanoporous materials because their structure and chemical functionality can be controlled to a far greater degree than other nanoporous materials such as zeolites. A crucial challenge in using MOFs for any desired application is to select the MOFs with the greatest promise among the thousands of distinct structures that are known. We will describe a modeling framework that efficiently characterizes large numbers of MOFs in a way that gives useful information for considering MOFs for kinetic separations, that is, applications in which separation is achieved using both adsorption affinity and diffusion selectivity. We have demonstrated this approach to identify high performance materials for use in gas separation membranes, but our methods will also be useful in other chemical separations. We will also discuss how spatially periodic quantum chemistry calculations can be used to examine the bonding of water, nitrous oxide, hydrogen sulfide and related species to open metal sites in MOFs. This bonding can be used either as a means to capture molecules within a MOF or to reversibly functionalize MOFs to alter their pore geometry and functionality.

Efficient screening of metal organic framework materials for kinetic separations of adsorbing molecules

239th National Meeting (2010)

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