Please use this identifier to cite or link to this item: https://doi.org/10.1021/la100509g
Title: Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation study
Authors: Babarao, R.
Eddaoudi, M.
Jiang, J.W. 
Issue Date: 6-Jul-2010
Citation: Babarao, R., Eddaoudi, M., Jiang, J.W. (2010-07-06). Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation study. Langmuir 26 (13) : 11196-11203. ScholarBank@NUS Repository. https://doi.org/10.1021/la100509g
Abstract: The storage and separation of H2 and CO2 are investigated in a highly porous ionic rht metal-organic framework (rht-MOF) using molecular simulation. The rht-MOF possesses a cationic framework and charge-balancing extraframework NO3 - ions. Three types of unique open cages exist in the framework: rhombicuboctahedral, tetrahedral, and cuboctahedral cages. The NO3 - ions exhibit small mobility and are located at the windows connecting the tetrahedral and cuboctahedral cages. At low pressures, H2 adsorption occurs near the NO 3 - ions that act as preferential sites. With increasing pressure, H2 molecules occupy the tetrahedral and cuboctahedral cages and the intersection regions. The predicted isotherm of H2 at 77 K agrees well with the experimental data. The H2 capacity is estimated to be 2.4 wt % at 1 bar and 6.2 wt % at 50 bar, among the highest in reported MOFs. In a four-component mixture (15:75:5:5 CO2/H 2/CO/CH4) representing a typical effluent gas of H 2 production, the selectivity of CO2/H2 in rht-MOF decreases slightly with increasing pressure, then increases because of cooperative interactions, and finally decreases as a consequence of entropy effect. By comparing three ionic MOFs (rht-MOF, soc-MOF, and rho-ZMOF), we find that the selectivity increases with increasing charge density or decreasing free volume. In the presence of a trace amount of H2O, the interactions between CO2 and NO3 - ions are significantly shielded by H2O; consequently, the selectivity of CO 2/H2 decreases substantially. © 2010 American Chemical Society.
Source Title: Langmuir
URI: http://scholarbank.nus.edu.sg/handle/10635/89108
ISSN: 07437463
DOI: 10.1021/la100509g
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