Metal-organic frameworks have been studied as a promising class of solid adsorbents for diverse gas capture and separations, such as selective separations and storage of CO2, H2, O2, and small hydrocarbon molecules. In such selective gas adsorptions, largely two types of mechanisms have been used: (1) size/shape exclusions and (2) different host-guest interactions. For the first strategy, the target molecule should have a distinctive kinetic diameter or shape from the other mixtures in reference to the pore of adsorbents. For the second strategy, differences in various physicochemical properties can be tuned for separation. In this talk, I will speak about our recent progress on understanding the underlying mechanisms and predicting some of these separations that involve CO2 or hydrocarbons, as well as suggesting a new design strategy to improve the uptakes and selectivity based on quantum mechanical calculations.

Ab initio predictions of carbon dioxide capture and gas separations using metal-organic frameworks

248th National Meeting (2014)

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