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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1021/la205152f
|2 doi
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|a pubmed24n0718.xml
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|a (NLM)22332962
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|a DE-627
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|a eng
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| 100 |
1 |
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|a Chen, Y F
|e verfasserin
|4 aut
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|a CO2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks
|b a molecular simulation study
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|c 2012
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 13.06.2012
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|a Date Revised 28.02.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2012 American Chemical Society
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|a A molecular simulation study is reported for CO(2) adsorption in rho zeolite-like metal-organic framework (rho-ZMOF) exchanged with a series of cations (Na(+), K(+), Rb(+), Cs(+), Mg(2+), Ca(2+), and Al(3+)). The isosteric heat and Henry's constant at infinite dilution increase monotonically with increasing charge-to-diameter ratio of cation (Cs(+) < Rb(+) < K(+) < Na(+) < Ca(2+) < Mg(2+) < Al(3+)). At low pressures, cations act as preferential adsorption sites for CO(2) and the capacity follows the charge-to-diameter ratio. However, the free volume of framework becomes predominant with increasing pressure and Mg-rho-ZMOF appears to possess the highest saturation capacity. The equilibrium locations of cations are observed to shift slightly upon CO(2) adsorption. Furthermore, the adsorption selectivity of CO(2)/H(2) mixture increases as Cs(+) < Rb(+) < K(+) < Na(+) < Ca(2+) < Mg(2+) ≈ Al(3+). At ambient conditions, the selectivity is in the range of 800-3000 and significantly higher than in other nanoporous materials. In the presence of 0.1% H(2)O, the selectivity decreases drastically because of the competitive adsorption between H(2)O and CO(2), and shows a similar value in all of the cation-exchanged rho-ZMOFs. This simulation study provides microscopic insight into the important role of cations in governing gas adsorption and separation, and suggests that the performance of ionic rho-ZMOF can be tailored by cations
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|a Journal Article
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|a Nalaparaju, A
|e verfasserin
|4 aut
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|a Eddaoudi, M
|e verfasserin
|4 aut
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|a Jiang, J W
|e verfasserin
|4 aut
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 28(2012), 8 vom: 28. Feb., Seite 3903-10
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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|g volume:28
|g year:2012
|g number:8
|g day:28
|g month:02
|g pages:3903-10
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|u http://dx.doi.org/10.1021/la205152f
|3 Volltext
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