Zeolitic Imidizolate Frameworks (ZIFs) are nanoporous materials that have considerable potential in carbon capture and separation applications due to high CO2 adsorbance and selectivity. An extremely large number of possible ZIF structures can be constructed by varying the functionalization of the bridging imidazole, as well as the overall network topology.  In this work, we examine the role of functionality on the uptake of CO2 and other gases by studying a series of ZIFs with identical topology, but varying functionalization. To elucidate the role of topology, we study three sets of ZIFs in which ZIFs with identical imidizolate functionalizations give rise to multiple network structures. The experimental results are complemented by detailed molecular modeling to devise design principles for the optimization of ZIF adsorption and selectivity for potential carbon capture and separation.

Topology and functionality dependence of gas adsorption and selectivity in Zeolitic Imidazolate Frameworks

244th National Meeting (2012)

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