Incorporation of a pyrrolidinium-based ionic liquid/MIL-101(Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity

Habib, Nitasha; Durak, Özce; Uzun, Alper; Keskın, Seda

doi:10.1016/j.seppur.2023.123346

Cited by 23 publications

(26 citation statements)

References 62 publications

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“…By comparing the mass of the composite before and after this washing process, the IL loading was estimated to be 38 wt %, consistent with the amount of IL used for the synthesis of the composite. Here, we note that this IL loading is comfortably lower than the one used in a recent study presenting a mixed matrix membrane (MMM) having a different [MPPyr][DCA]/MIL-101(Cr) composite with a targeted IL loading of 45 wt % as the filler . Results showed that at such an excessive IL loading, some of the IL molecules remain deposited on the external surface of the MOF, and they can readily leach out during the synthesis of the MMM .…”

Section: Resultsmentioning

confidence: 99%

“…47 Results showed that at such an excessive IL loading, some of the IL molecules remain deposited on the external surface of the MOF, and they can readily leach out during the synthesis of the MMM. 47 Hence, having a lower IL loading of 38 wt % eliminates this possibility and leads to a completely different IL/MOF composite, where all the IL molecules are located inside the pores of the MOF, as confirmed by the characterization results demonstrated below. CO 2 uptakes of the as-received and activated MIL-101(Cr) were compared with the literature-reported CO 2 uptakes (25 °C and 1 bar) on MIL-101(Cr) having different surface areas and synthesis conditions, as shown in Figure S2.…”

Section: Computational Methodologymentioning

confidence: 99%

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Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO₂ Selectivity

Habib

Durak

Gülbalkan

et al. 2023

ACS Appl. Eng. Mater.

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Capturing CO 2 selectively from flue gas and natural gas addresses the criteria of a sustainable society. In this work, we incorporated an ionic liquid (IL) (1-methyl-1-propyl pyrrolidinium dicyanamide, [MPPyr][DCA]) into a metal organic framework (MOF), MIL-101(Cr), by wet impregnation and characterized the resulting [MPPyr][DCA]/MIL-101(Cr) composite in deep detail to identify the interactions between [MPPyr][DCA] molecules and MIL-101(Cr). Consequences of these interactions on the CO 2 /N 2 , CO 2 /CH 4 , and CH 4 /N 2 separation performance of the composite were examined by volumetric gas adsorption measurements complemented by the density functional theory (DFT) calculations. Results showed that the composite offers remarkably high CO 2 /N 2 and CH 4 /N 2 selectivities of 19,180 and 1915 at 0.1 bar and 15 °C corresponding to 1144-and 510-times improvements, respectively, as compared to the corresponding selectivities of pristine MIL-101(Cr). At low pressures, these selectivities reached practically infinity, making the composite completely CO 2 -selective over CH 4 and N 2 . The CO 2 /CH 4 selectivity was improved from 4.6 to 11.7 at 15 °C and 0.001 bar, yielding a 2.5-times improvement, attributed to the high affinity of [MPPyr][DCA] toward CO 2 , validated by the DFT calculations. These results offer broad opportunities for the design of composites where ILs are incorporated into the pores of MOFs for high performance gas separation applications to address the environmental challenges.

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Section: Resultsmentioning

confidence: 99%

Section: Computational Methodologymentioning

confidence: 99%

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO₂ Selectivity

Habib

Durak

Gülbalkan

et al. 2023

ACS Appl. Eng. Mater.

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“…E-mail: tongmm@jsnu.edu.cn described by gravimetric loading ratio. [36][37][38][39][40] However, such wt% parameter cannot describe the degree of modication on the pore environment (i.e., pore volume and/or pore size). Therefore, it is difficult to obtain a deep understanding of the structure-property relationships when using this gravimetric-based ratio as a descriptor for IL loading, making the optimal loading ratio "difficult to gure out".…”

Section: Introductionmentioning

confidence: 99%

“…35 To the best of our knowledge, among all the existing studies, the content of IL in porous materials is generally described by gravimetric loading ratio. 36–40 However, such wt% parameter cannot describe the degree of modification on the pore environment ( i.e. , pore volume and/or pore size).…”

Section: Introductionmentioning

confidence: 99%

Machine learning-assisted computational exploration of the optimal loading of IL in IL/COF composites for carbon dioxide capture

et al. 2023

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“…Confining IL onto the micropores of an MOF is currently a research interest, as many scientists have reported improved performance in their niche applications [ 10 , 11 , 12 , 13 ]. The insertion of small molecules onto a host material can be described as a host–guest interaction, which is a non-covalent interaction between the guest molecule or ion and host molecule.…”

Section: Introductionmentioning

confidence: 99%

Host–Guest Interactions of Zirconium-Based Metal–Organic Framework with Ionic Liquid

et al. 2023

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A metal–organic framework (MOF) is a three-dimensional crystalline compound made from organic ligands and metals. The cross-linkage between organic ligands and metals creates a network of coordination polymers containing adjustable voids with a high total surface area. This special feature of MOF made it possible to form a host–guest interaction with small molecules, such as ionic liquid (IL), which can alter the phase behavior and improve the performance in battery applications. The molecular interactions of MOF and IL are, however, hard to understand due to the limited number of computational studies. In this study, the structural parameters of a zirconium-based metal–organic framework (UiO-66) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EMIM][TFSI] were investigated via a combined experimental and computational approach using the linker model approach. When IL was loaded, the bond length and bond angle of organic linkers were distorted due to the increased electron density surrounding the framework. The increase in molecular orbital energy after confining IL stabilized the structure of this hybrid system. The molecular interactions study revealed that the combination of UiO-66 and [EMIM][TFSI] could be a promising candidate as an electrolyte material in an energy storage system.

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Incorporation of a pyrrolidinium-based ionic liquid/MIL-101(Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity

Cited by 23 publications

References 62 publications

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO₂ Selectivity

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO₂ Selectivity

Machine learning-assisted computational exploration of the optimal loading of IL in IL/COF composites for carbon dioxide capture

Host–Guest Interactions of Zirconium-Based Metal–Organic Framework with Ionic Liquid

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Incorporation of a pyrrolidinium-based ionic liquid/MIL-101(Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity

Cited by 23 publications

References 62 publications

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO2 Selectivity

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO2 Selectivity

Machine learning-assisted computational exploration of the optimal loading of IL in IL/COF composites for carbon dioxide capture

Host–Guest Interactions of Zirconium-Based Metal–Organic Framework with Ionic Liquid

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Product

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Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO₂ Selectivity

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO₂ Selectivity