(189m) Investigation of the Structural Effects On Adsorption of Light Gases in MOFs

Metal-organic frameworks represent a new direction in porous materials research that could lead to the creation of designer-specific multifunctional materials for adsorption applications. The rich field of coordination chemistry provides a versatile platform from which these materials may be assembled from an almost infinite set of building blocks. The key to developing these materials for use in adsorption separations and gas storage is to obtain a fundamental understanding of their adsorption properties. In this work, we examine the effect of pore size, unsaturated metal sites, heat of adsorption, electrostatics, and ligand functionalization on the adsorption of carbon dioxide, carbon monoxide, and methane. The specific objective here is to determine the governing structure/property relationships for MOFs that contribute to favorable adsorption properties for polar and nonpolar molecules. In this paper, we will discuss the adsorption equilibrium measurements for CO2, CO, and CH4 on few MOFs synthesized in our lab and complement them with molecular modeling. We will also compare our findings with previously reported MOF results to strengthen the development of structure/property relationships. Recommendations for design of MOFs for trace contaminate applications will be discussed.