CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments

Polat, Hürriyet; Kavak, Safiyye; Kulak, Harun; Uzun, Alper; Keskın, Seda

doi:10.1016/j.cej.2020.124916

Cited by 59 publications

(32 citation statements)

References 67 publications

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“…Recent experimental and theoretical studies reveal that [BMIM][BF 4 ] IL can potentially capture and separate CO 2 in a hydrophobic environment. , In addition, our recent DFT periodic calculations confirm that CO 2 adsorption enhanced in IL-based ZIF-8 composites . Thus, we have selected [BMIM][BF 4 ] IL as a common ion pair in ZIF-8.…”

Section: Resultsmentioning

confidence: 80%

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The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches

Thomas

Prakash

2020

J. Phys. Chem. C

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Carbon dioxide is one of the major causes of global climatic changes. Efficient separation of CO 2 from different gaseous mixtures can be helpful in flue gas separation, gas sweetening, natural gas processing, and so forth. Adsorption in porous materials is emerging as one of the best techniques in this regard. Also CO 2 is easily soluble in ionic liquids (ILs). Hence, we have designed IL (designer solvent)-based composite materials by impregnating ILs into the pores of zeolitic imidazolate framework (ZIF)-8. In this study, we have computationally explored the properties of such composites. Mixture of different types of ILs can enhance composite material properties and leads to efficient gas separation. We studied both simple and binary mixtures of ILs in the nanopores of ZIF-8 using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) methods. ZIF-8 retained its core structure even after IL incorporation, and also the ILs were well dispersed in the confinement. Gas adsorption studies were performed for gases such as CO 2 , N 2 , and CH 4 and their binary mixtures. Both singlecomponent and binary mixture adsorptions were similar at a pressure less than 1 bar. The selectivity calculated from the gas mixture adsorption elicited that our materials show good selective adsorption of CO 2 compared with the other two gases. The binary mixture of ILs enhanced the CO 2 selectivity by 3.5-fold higher than simple ILs@ZIF-8. Especially, the composite with hydrophobic− hydrophobic binary IL mixture has higher CO 2 selectivity than other materials, attributed to the strong interactions between CO 2 and IL anions. The like−like hydrophobic ion pair and the fluorine content in the IL enhanced the selective adsorption of CO 2 . The binary IL mixtures at the confinement can be a novel alternative to the prevailing materials in gas separation applications.

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Section: Resultsmentioning

confidence: 80%

“…Keskin and co-workers also screened series of MOFs with this IL. They found that [BMIM][BF 4 ] in MOFs leads to enhanced CO 2 /N 2 selectivity . All these findings reveal that a [BMIM][BF 4 ]@MOF or ZIF complex is more suitable for the carbon capture and separation technique.…”

Section: Resultsmentioning

confidence: 97%

The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches

Thomas

Prakash

2020

J. Phys. Chem. C

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“…The increase in gas separation selectivity of IL/ MOF composites was reported to be associated with the decrease in porosity. 45 This phenomena might be effective in dye removal selectivity from aqueous media as well, since [BMIM][PF 6 ]/MOFs showed much lower porosities (Table S2) but higher MB/MO selectivities compared with their pristine forms. These findings might also be originated from the differences in the electronic environment inside two MOFs controlling the molecular interactions.…”

Section: T H Imentioning

confidence: 99%

Fast and Selective Adsorption of Methylene Blue from Water Using [BMIM][PF₆]-Incorporated UiO-66 and NH₂-UiO-66

Kavak

Kulak

Polat

et al. 2020

Crystal Growth & Design

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MATERIALS AND METHODSSample preparation. were first activated at 125 °C overnight under vacuum before the incorporation of [BMIM][PF6] (Sigma-Aldrich). 1,2 [BMIM][PF6] (300 mg) was dissolved in acetone (20 mL, ≥99.5%, Sigma Aldrich) and freshly activated MOF (700 mg) was added into the solution. Solvent was then evaporated by stirring at 35 °C and 200 rpm, and the sample was further dried at 105 °C overnight. Approximately 50 mg of each composite was washed with 3 mL of toluene and dried at 100 °C to prepare the washed samples. Characterization. X-ray Fluorescence (XRF).A Bruker S8 Tiger spectrometer with an X-ray tube equipped with a 4 kW Rh anode and SpectraPlus Eval2 V2.2.454 software was used for elemental analyses. Scanning Electron Microscopy (SEM). An Evo LS 15 (Zeiss) scanning electron microscopy was used for SEM imaging. Working distance and accelerating voltage were 6.5 mm and 3 kV, respectively. X-ray Diffraction (XRD) Spectroscopy. XRD patterns were collected in 2θ range of 5-45° with a resolution of 0.0204° on a D8 Advance (Bruker) instrument with Cu-Kα1 radiation (λ = 1.5406 Å) and Lynxeye detector at 30 kV and 10 mA.Brunauer-Emmett-Teller (BET) Surface Area and Pore Analysis. The BET analyses were performed on a TriStar II 3020 system (Micromeritics). Each sample was activated at 125 °C overnight under vacuum and N2 gas adsorption-desorption measurements were performed at 77 K.Thermal Gravimetric Analysis (TGA). A Q500 thermogravimetric analyzer (TA Instruments) was used for TGA. Samples were loaded onto a platinum pan and heated to 100 °C at a ramp rate of 5 °C min -1 , followed by an isothermal treatment for 8 h. Then, temperature was ramped to 700 °C at a ramp rate of 2 °C min -1 . N2 gas was used as purge and balance gas at 60 and 40 mL min -1 , respectively. Derivative onset temperatures (T´onset) were considered as the initiation temperature of decomposition.Fourier Transform Infrared (FTIR) Spectroscopy. FTIR analyses were performed in transmission mode on a Vertex 80v FTIR spectrometer (Bruker). Two-hundred-fifty-six scans were collected and averaged for background and sample scans in a range of 4000 to 650 cm -1 at a resolution of 2 cm -1 .

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“…The flue gas released by power plant due to the usage of fossil fuels is the main source of CO 2 emission [ 2 ]. Therefore, the separation of CO 2 from flue gas mixture to mitigate the CO 2 emission plays an important role in the environment protection and the sustainable development of the industry [ 3 ]. Membrane separation technology, physical and chemical adsorption, and cryogenic separation have been used in the CO 2 capture process [ 1 , 4 , 5 ].…”

Section: Introductionmentioning

confidence: 99%

Thin Film Mixed Matrix Hollow Fiber Membrane Fabricated by Incorporation of Amine Functionalized Metal-Organic Framework for CO2/N2 Separation

Kujawski

Knozowska

et al. 2021

Materials

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Membrane separation technology can used to capture carbon dioxide from flue gas. However, plenty of research has been focused on the flat sheet mixed matrix membrane rather than the mixed matrix thin film hollow fiber membranes. In this work, mixed matrix thin film hollow fiber membranes were fabricated by incorporating amine functionalized UiO-66 nanoparticles into the Pebax® 2533 thin selective layer on the polypropylene (PP) hollow fiber supports via dip-coating process. The attenuated total reflection-Fourier transform infrared (ATR-FTIR), scanning electron microscope (SEM), energy-dispersive X-ray spectroscopy (EDX) mapping analysis, and thermal analysis (TGA-DTA) were used to characterize the synthesized UiO-66-NH2 nanoparticles. The morphology, surface chemistry, and the gas separation performance of the fabricated Pebax® 2533-UiO-66-NH2/PP mixed matrix thin film hollow fiber membranes were characterized by using SEM, ATR-FTIR, and gas permeance measurements, respectively. It was found that the surface morphology of the prepared membranes was influenced by the incorporation of UiO-66 nanoparticles. The CO2 permeance increased along with an increase of UiO-66 nanoparticles content in the prepared membranes, while the CO2/N2 ideal gas selectively firstly increased then decreased due to the aggregation of UiO-66 nanoparticles. The Pebax® 2533-UiO-66-NH2/PP mixed matrix thin film hollow fiber membranes containing 10 wt% UiO-66 nanoparticles exhibited the CO2 permeance of 26 GPU and CO2/N2 selectivity of 37.

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CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments

Cited by 59 publications

References 67 publications

The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches

The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches

Fast and Selective Adsorption of Methylene Blue from Water Using [BMIM][PF₆]-Incorporated UiO-66 and NH₂-UiO-66

Thin Film Mixed Matrix Hollow Fiber Membrane Fabricated by Incorporation of Amine Functionalized Metal-Organic Framework for CO2/N2 Separation

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CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments

Cited by 59 publications

References 67 publications

The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches

The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches

Fast and Selective Adsorption of Methylene Blue from Water Using [BMIM][PF6]-Incorporated UiO-66 and NH2-UiO-66

Thin Film Mixed Matrix Hollow Fiber Membrane Fabricated by Incorporation of Amine Functionalized Metal-Organic Framework for CO2/N2 Separation

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Fast and Selective Adsorption of Methylene Blue from Water Using [BMIM][PF₆]-Incorporated UiO-66 and NH₂-UiO-66