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Modeling gas separation in metal-organic frameworks

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Abstract

The gas adsorption and CO2 separation properties of 9 different metal-organic frameworks (MOFs) have been modelled with grand canonical Monte Carlo (GCMC) adsorption simulations. Adsorption of both pure gases and gas mixtures has been studied. MOFs are shown to have high selectivity for polar gases such as CO2 over non-polar gases such as N2. Selectivity of one polar gas from another can be altered by changing the polarity of the framework, pore geometry and also temperature. Often features that lead to good selectivity of CO2 from N2 also lead to poor selectivity of CO2 from H2O.

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Authors and Affiliations

  1. Cooperative Research Center for Greenhouse Gas Technologies, School of Chemistry, Monash University, 3800, Australia

    Brad A. Wells & Alan L. Chaffee

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  1. Brad A. Wells
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  2. Alan L. Chaffee
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Correspondence to Alan L. Chaffee.

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Wells, B.A., Chaffee, A.L. Modeling gas separation in metal-organic frameworks. Adsorption 17, 255–264 (2011). https://doi.org/10.1007/s10450-010-9305-3

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