Please use this identifier to cite or link to this item:
https://doi.org/10.1002/cssc.201000080
DC Field | Value | |
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dc.title | A bio-metal-organic framework for highly selective CO2 capture: A molecular simulation study | |
dc.contributor.author | Chen, Y. | |
dc.contributor.author | Jiang, J. | |
dc.date.accessioned | 2014-10-09T06:42:19Z | |
dc.date.available | 2014-10-09T06:42:19Z | |
dc.date.issued | 2010-08 | |
dc.identifier.citation | Chen, Y., Jiang, J. (2010-08). A bio-metal-organic framework for highly selective CO2 capture: A molecular simulation study. ChemSusChem 3 (8) : 982-988. ScholarBank@NUS Repository. https://doi.org/10.1002/cssc.201000080 | |
dc.identifier.issn | 18645631 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/88436 | |
dc.description.abstract | A recently synthesized bio-metal-organic framework (bio-MOF-11) is investigated for CO2 capture by molecular simulation. The adenine biomolecular linkers in bio-MOF-11 contain Lewis basic amino and pyrimidine groups as the preferential adsorption sites. The simulated and experimental adsorption isotherms of pure CO2, H2, and N2 are in perfect agreement. Bio-MOF-11 exhibits larger adsorption capacities compared to numerous zeolites, activated carbons, and MOFs, which is attributed to the presence of multiple Lewis basic sites and nano-sized channels. The results for the adsorption of CO2/H2 and CO2/N2 mixtures in bio-MOF-11 show that CO2 is more dominantly adsorbed than H2 and N2. With increasing pressure, the selectivity of CO2/H2 initially increases owing to the strong interactions between CO2 and the framework, and then decreases as a consequence of the entropy effect. However, the selectivity of CO2/N2 monotonically increases with increasing pressure and finally reaches a constant. The selectivities in bio-MOF-11 are higher than in many nanoporous materials. The simulation results also reveal that a small amount of H2O has a negligible effect on the separation of CO2/H2 and CO2/N2 mixtures. The simulation study provides quantitative microscopic insight into the adsorption mechanism in bio-MOF-11 and suggests that bio-MOF-11 may be interesting for pre- and post-combustion CO2 capture. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1002/cssc.201000080 | |
dc.source | Scopus | |
dc.subject | Adenine | |
dc.subject | Adsorption | |
dc.subject | Carbon capture | |
dc.subject | Computational chemistry | |
dc.subject | Metal-organic frameworks | |
dc.type | Article | |
dc.contributor.department | CHEMICAL & BIOMOLECULAR ENGINEERING | |
dc.description.doi | 10.1002/cssc.201000080 | |
dc.description.sourcetitle | ChemSusChem | |
dc.description.volume | 3 | |
dc.description.issue | 8 | |
dc.description.page | 982-988 | |
dc.identifier.isiut | 000281662400022 | |
Appears in Collections: | Staff Publications |
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