Pusch, Anne-Kristin and Splith, Tobias and Moschkowitz, Lutz and Karmakar, Shilpi and Biniwale, Rajesh B and Sant, Marco and Suffritti, Giuseppe B and Demontis, Pierfranco and Cravillon, Janosch and Pantatosaki, Evangelia and Stallmach, Frank (2012) NMR studies of carbon dioxide and methane self-diffusion in ZIF-8 at elevated gas pressures. Adsorption, 18 (5-6). pp. 359-366. ISSN 0929-5607 (Print) 1572-8757 (Online)

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Abstract

Self-diffusion measurements with methane and carbon dioxide adsorbed in the Zeolitic Imidazolate Framework- 8 (ZIF-8) were performed by 1H and 13C pulsed field gradient nuclear magnetic resonance (PFG NMR). The experiments were conducted at 298 K and variable pressures of 7 to 15 bar in the gas phase above the ZIF-8 bed. Via known adsorption isotherms these pressures were converted to loadings of the adsorbed molecules. The self-diffusion coefficients of carbon dioxide measured by PFG NMR are found to be independent of loading. They are in good agreement with results from molecular dynamic (MD) simulations and resume the trend previously found by IR microscopy at lower loadings. Methane diffuses in ZIF-8 only slightly slower than carbon dioxide. Its experimentally obtained self-diffusion coefficients are about a factor of two smaller than the corresponding values determined by MD simulations using flexible frameworks

Item Type:	Article
Uncontrolled Keywords:	ZIF-8; Self-Diffusion; Carbon Dioxide; Methane; NMR; Molecular Dynamic Simulation
Subjects:	Materials Science
Divisions:	UNSPECIFIED
Depositing User:	Dr. Rajesh Biniwale
Date Deposited:	10 Jan 2018 10:15
Last Modified:	10 Jan 2018 10:15
URI:	http://neeri.csircentral.net/id/eprint/1050

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