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- W2316009968 abstract "A molecular simulation study is reported for CO2 adsorption in rho zeolite-like metal–organic framework (rho-ZMOF) exchanged with a series of cations (Na+, K+, Rb+, Cs+, Mg2+, Ca2+, and Al3+). The isosteric heat and Henry’s constant at infinite dilution increase monotonically with increasing charge-to-diameter ratio of cation (Cs+ < Rb+ < K+ < Na+ < Ca2+ < Mg2+ < Al3+). At low pressures, cations act as preferential adsorption sites for CO2 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 CO2 adsorption. Furthermore, the adsorption selectivity of CO2/H2 mixture increases as Cs+ < Rb+ < K+ < Na+ < Ca2+ < Mg2+ ≈ Al3+. 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% H2O, the selectivity decreases drastically because of the competitive adsorption between H2O and CO2, 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." @default.
- W2316009968 created "2016-06-24" @default.
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- W2316009968 date "2012-02-14" @default.
- W2316009968 modified "2023-10-03" @default.
- W2316009968 title "CO<sub>2</sub> Adsorption in Mono-, Di- and Trivalent Cation-Exchanged Metal–Organic Frameworks: A Molecular Simulation Study" @default.
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- W2316009968 doi "https://doi.org/10.1021/la205152f" @default.
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