Porous metal-organic frameworks (MOFs) have shown much promise as useful materials for many types of gas adsorption and separation applications, such as hydrogen storage, methane storage, CO2 capture from various gas mixtures, and N2/O2 separations. In order to better design MOFs for these purposes, and to understand the mechanisms through which they bind gas molecules, a detailed understanding of the precise locations and relative strengths of adsorption sites is essential. To accomplish this, we perform neutron powder diffraction experiments on materials dosed with quantitative amounts of gases. Rietveld refinement of this data results in the determination of the locations and site occupancies of adsorbed molecules. Binding site assignments using these methods are then examined alongside experimental isotherm data and simulations to provide a comprehensive analysis of adsorption for selected MOFs.

Characterization of gas adsorption sites in metal-organic frameworks using neutron powder diffraction

248th National Meeting (2014)

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