Atomically detailed models of gas mixture diffusion through CuBTC membranes

Journal Article · Thu Oct 01 00:00:00 EDT 2009 · MICROPOROUS AND MESOPOROUS MATERIALS   

DOI:https://doi.org/10.1016/j.micromeso.2009.01.016· OSTI ID:1012961

S, Keskin; JC, Liu; Johnson, JK

Metal–organic frameworks are intriguing crystalline nanoporous materials that have potential applications in adsorption-based and membrane-based gas separations. We describe atomically detailed simulations of gas adsorption and diffusion in CuBTC that have been used to predict the performance of CuBTC membranes for separation of H2/CH4, CO2/CH4 and CO2/H2 mixtures. CuBTC membranes are predicted to have higher selectivities for all three mixtures than MOF-5 membranes, the only other metal–organic framework material for which detailed predictions of membrane selectivities have been made. Our results give insight into the physical properties that will be desirable in tuning the pore structure of MOFs for specific membrane-based separations

• Research Organization: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research; National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)
• Sponsoring Organization: USDOE Assistant Secretary for Fossil Energy (FE)
• OSTI ID: 1012961
• Report Number(s): netltpr-2459
• Journal Information: MICROPOROUS AND MESOPOROUS MATERIALS , Vol. 25, Issue 1-2
• Country of Publication: United States
• Language: English

Related Subjects

CuBTC Molecular simulation Membrane Adsorption Diffusion