A novel IL/MOF/polymer mixed matrix membrane having superior CO2/N2 selectivity

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

doi:10.1016/j.memsci.2022.120712

Cited by 37 publications

(31 citation statements)

References 66 publications

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“…The [BMIM][BF 4 ]/UiO-66 composite was synthesized by using the wet-impregnation method, as reported previously ,, and then characterized in detail. All details of the synthesis and characterization of the [BMIM][BF 4 ]/UiO-66 composite are discussed in the SI.…”

Section: Resultsmentioning

confidence: 99%

“…Finally, we synthesized the [BMIM][BF 4 ]/UiO-66 (10.4 wt %) composite by using wet-impregnation method 51 and characterized it in detail using Brunauer−Emmett−Teller (BET) analysis, X-ray diffraction (XRD), scanning electron microscopy (SEM) with energy-dispersive X-ray (EDX) spectroscopy, and infrared (IR) spectroscopy. Volumetric single-component CO 2 and N 2 adsorption measurements were performed for pristine UiO-66 and [BMIM][BF 4 ]/ UiO-66 composite at 1 bar and 298 K, and compared with the results of molecular simulations and ML predictions.…”

Section: Methodsmentioning

confidence: 99%

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Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF₄]/MOF Composites for CO₂/N₂ Separation

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Habib

et al. 2023

ACS Appl. Mater. Interfaces

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Considering the existence of a large number and variety of metal−organic frameworks (MOFs) and ionic liquids (ILs), assessing the gas separation potential of all possible IL/MOF composites by purely experimental methods is not practical. In this work, we combined molecular simulations and machine learning (ML) algorithms to computationally design an IL/MOF composite. Molecular simulations were first performed to screen approximately 1000 different composites of 1-n-butyl-3methylimidazolium tetrafluoroborate ([BMIM][BF 4 ]) with a large variety of MOFs for CO 2 and N 2 adsorption. The results of simulations were used to develop ML models that can accurately predict the adsorption and separation performances of [BMIM][BF 4 ]/MOF composites. The most important features that affect the CO 2 /N 2 selectivity of composites were extracted from ML and utilized to computationally generate an IL/MOF composite, [BMIM][BF 4 ]/UiO-66, which was not present in the original material data set. This composite was finally synthesized, characterized, and tested for CO 2 /N 2 separation. Experimentally measured CO 2 /N 2 selectivity of the [BMIM][BF 4 ]/UiO-66 composite matched well with the selectivity predicted by the ML model, and it was found to be comparable, if not higher than that of all previously synthesized [BMIM][BF 4 ]/MOF composites reported in the literature. Our proposed approach of combining molecular simulations with ML models will be highly useful to accurately predict the CO 2 /N 2 separation performances of any [BMIM][BF 4 ]/MOF composite within seconds compared to the extensive time and effort requirements of purely experimental methods.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF₄]/MOF Composites for CO₂/N₂ Separation

Daglar

Gülbalkan

Habib

et al. 2023

ACS Appl. Mater. Interfaces

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“…To significantly minimize the nonselective interfacial defects in the MMM, the inserted IL layer can function as a filler/polymer interfacial binder 322−327 because MOF/polymer adhesion is enhanced by the IL/MOF and IL/polymer bridging interaction. 328 Meng et al 329…”

Section: Mixed Matrix Membranementioning

confidence: 99%

“…To significantly minimize the nonselective interfacial defects in the MMM, the inserted IL layer can function as a filler/polymer interfacial binder − because MOF/polymer adhesion is enhanced by the IL/MOF and IL/polymer bridging interaction . Meng et al fabricated a [EMIM][OAc]/CuBTC composite and employed it as a filler in a Pebax matrix to create MMMs for CO 2 separation. The CO 2 permeability and selectivity of the pristine Pebax were both dramatically increased by the newly introduced IL/MOF composite by 2.5 and 5.5 times, respectively.…”

Section: Il/mof Composites For Membrane Separationmentioning

confidence: 99%

Ionic Liquids Functionalized MOFs for Adsorption

Chen

Guo

et al. 2023

Chem. Rev.

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Metal–organic frameworks (MOFs) and ionic liquids (ILs) represent promising materials for adsorption separation. ILs incorporated into MOF materials (denoted as IL/MOF composites) have been developed, and IL/MOF composites combine the advantages of MOFs and ILs to achieve enhanced performance in the adsorption-based separation of fluid mixtures. The designed different ILs are introduced into the various MOFs to tailor their functional properties, which affect the optimal adsorptive separation performance. In this Perspective, the rational fabrication of IL/MOF composites is presented, and their functional properties are demonstrated. This paper provides a critical overview of an emergent class of materials termed IL/MOF composites as well as the recent advances in the applications of IL/MOF composites as adsorbents or membranes in fluid separation. Furthermore, the applications of IL/MOF in adsorptive gas separations (CO2 capture from flue gas, natural gas purification, separation of acetylene and ethylene, indoor pollutants removal) and liquid separations (separation of bioactive components, organic-contaminant removal, adsorptive desulfurization, radionuclide removal) are discussed. Finally, the existing challenges of IL/MOF are highlighted, and an appropriate design strategy direction for the effective exploration of new IL/MOF adsorptive materials is proposed.

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“…Carbon dioxide concentration in the atmosphere, reaching 420 ppm in June 2022, is the root cause of climate change. CO 2 separation from flue gas and natural gas is considered as a viable solution to mitigate CO 2 emissions. , To selectively capture CO 2 and purify natural gas, various applications, such as adsorption, absorption, and membrane-based separation, have been considered. − Adsorption-based gas separation processes that utilize porous materials have been promising owing to their low energy demand and cost-effectiveness. Therefore, design and development of novel porous materials with an ability to selectively capture CO 2 from CH 4 and N 2 are critical.…”

Section: Introductionmentioning

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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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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A novel IL/MOF/polymer mixed matrix membrane having superior CO2/N2 selectivity

Cited by 37 publications

References 66 publications

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF₄]/MOF Composites for CO₂/N₂ Separation

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF₄]/MOF Composites for CO₂/N₂ Separation

Ionic Liquids Functionalized MOFs for Adsorption

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

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A novel IL/MOF/polymer mixed matrix membrane having superior CO2/N2 selectivity

Cited by 37 publications

References 66 publications

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF4]/MOF Composites for CO2/N2 Separation

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF4]/MOF Composites for CO2/N2 Separation

Ionic Liquids Functionalized MOFs for Adsorption

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

Contact Info

Product

Resources

About

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF₄]/MOF Composites for CO₂/N₂ Separation

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF₄]/MOF Composites for CO₂/N₂ Separation

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