Please use this identifier to cite or link to this item:
https://doi.org/10.1021/la100509g
DC Field | Value | |
---|---|---|
dc.title | Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation study | |
dc.contributor.author | Babarao, R. | |
dc.contributor.author | Eddaoudi, M. | |
dc.contributor.author | Jiang, J.W. | |
dc.date.accessioned | 2014-10-09T06:50:03Z | |
dc.date.available | 2014-10-09T06:50:03Z | |
dc.date.issued | 2010-07-06 | |
dc.identifier.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 | |
dc.identifier.issn | 07437463 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/89108 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1021/la100509g | |
dc.source | Scopus | |
dc.type | Article | |
dc.contributor.department | CHEMICAL & BIOMOLECULAR ENGINEERING | |
dc.description.doi | 10.1021/la100509g | |
dc.description.sourcetitle | Langmuir | |
dc.description.volume | 26 | |
dc.description.issue | 13 | |
dc.description.page | 11196-11203 | |
dc.description.coden | LANGD | |
dc.identifier.isiut | 000279239900106 | |
Appears in Collections: | Staff Publications |
Show simple item record
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.