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dc.contributor.authorChen, Yifei
dc.contributor.authorNalaparaju, Anjaiah
dc.contributor.authorEddaoudi, Mohamed
dc.contributor.authorJIANG, Jianwen
dc.date.accessioned2015-08-03T09:44:46Z
dc.date.available2015-08-03T09:44:46Z
dc.date.issued2012-02-28
dc.identifier.issn07437463
dc.identifier.doi10.1021/la205152f
dc.identifier.urihttp://hdl.handle.net/10754/562100
dc.description.abstractA 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 2O, the selectivity decreases drastically because of the competitive adsorption between H 2O 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. © 2012 American Chemical Society.
dc.description.sponsorshipThis work is supported by the National Research Foundation of Singapore (R-279-000-261-281) and the National University of Singapore (R-279-000-297-112).
dc.publisherAmerican Chemical Society (ACS)
dc.titleCO 2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentFunctional Materials Design, Discovery and Development (FMD3)
dc.identifier.journalLangmuir
dc.contributor.institutionDepartment of Chemical and Biomolecular Engineering, National University of Singapore, 117576, Singapore, Singapore
kaust.personEddaoudi, Mohamed
kaust.personChen, Yifei
kaust.personNalaparaju, Anjaiah
kaust.personJIANG, Jianwen


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