Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites

Zeeshan, Muhammad; Kulak, Harun; Kavak, Safiyye; Polat, Hürriyet; Durak, Özce; Keskın, Seda; Uzun, Alper

doi:10.1016/j.micromeso.2020.110446

Cited by 33 publications

(16 citation statements)

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“…A recent study by Wang et al reported high CO 2 capture by the fluorine-functionalized hydrophobic covalent triazine framework . A very recent work by Keskin and co-workers showed that the fluorinated anion has threefold higher selectivity for CO 2 /CH 4 mixture than nonfluorinated anions . Here, we report that the fluorine-containing hydrophobic ILs impregnated with ZIF-8 can enhance CO 2 selectivity compared with simple ILs@ZIF-8.…”

Section: Resultssupporting

confidence: 47%

“…70 A very recent work by Keskin and co-workers showed that the fluorinated anion has threefold higher selectivity for CO 2 /CH 4 mixture than nonfluorinated anions. 71 Here, we report that the fluorine-containing hydrophobic ILs impregnated with ZIF-8 can enhance CO 2 selectivity compared with simple ILs@ZIF-8. Figure 5b,c 2.…”

Section: [Bmim][cl] and [Bmim][bf 4 ][Cl]mentioning

confidence: 82%

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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: Resultssupporting

confidence: 47%

Section: [Bmim][cl] and [Bmim][bf 4 ][Cl]mentioning

confidence: 82%

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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“…A total of 1488 ILs, consisting of 16 different cations and 93 different anions, were evaluated in terms of their calculated CO 2 /N 2 and CO 2 /CH 4 selectivities. Since the gas solubilities in ILs are mostly governed by the anion type [ 6a,12 ] (further discussion is provided in Part I of the Supporting Information), we first focused on determining the best performing cation types offering the highest CO 2 /N 2 and CO 2 /CH 4 selectivities, as shown in Figure S1a (Supporting Information). Accordingly, the number of cation types was narrowed down to two (1‐ n ‐butyl‐1‐methylpyrrolidinium, [BMPyrr] + and 1‐(cyanomethyl)‐1‐methylpyrrolidinium, [CyanoMthMPyrr] + ) by considering ILs with CO 2 /N 2 and CO 2 /CH 4 selectivities higher than at least twice of the corresponding average values (15.0 and 5.6, respectively) of the entire data set.…”

Section: Resultsmentioning

confidence: 99%

“…Such a substantial decrease in the surface area of IL‐incorporated UiO‐66 composite is expected due to the successful incorporation of the IL into the MOF nanocages. [ 6a,8b,15 ] On the contrary, the pore volume of the IL‐incorporated MOF sample could not be determined. This can be attributed to two reasons: i) IL molecules might be occupying the pore openings of the MOF, obstructing the N 2 passage to access MOF pores at liquid nitrogen temperature, ii) N 2 has extremely poor solubility in [BMPyrr][DCA] at the measurement temperature, which may hinder the diffusion of N 2 through the channels blocked by the occupation of IL.…”

Section: Resultsmentioning

confidence: 99%

“…[ 4b ] Studies on identifying the structural factors responsible for such selectivity improvements have indicated that structures of the IL, especially its anion type, and the MOF are crucial in determining the corresponding gas uptakes and selectivities. [ 6 ] Furthermore, the improvement in the gas separation performance, especially at low pressures, is associated with the enhancements in the interactions of the desired guest molecules with the IL/MOF composites, probed by the isosteric heat of adsorption energies of gases (Δ Q st ). [ 5,7 ] These studies indicate that the presence of IL offers new adsorption sites, providing a higher affinity toward one of the gases, such as CO 2 , while rejecting the others, such as CH 4 or N 2 .…”

Section: Introductionmentioning

confidence: 99%

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An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO₂ Selectivity

Zeeshan

Gülbalkan

Durak

et al. 2022

Adv Funct Materials

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Owing to the possibility of generating theoretically unlimited numbers of ionic liquid (IL)-metal-organic framework (MOF) combinations, experimental studies on IL/MOF composites for gas separation applications are mostly conducted on a trial-and-error basis. To address this problem, an integrated computational-experimental hierarchical approach is presented for selecting the best IL-MOF combination for a target gas separation application. For this purpose, UiO-66 and pyrrolidinium-based ILs are chosen as the parent MOF and IL family, respectively, and three powerful computational tools, Conductor-like Screening Model for Realistic Solvents calculations, density functional theory calculations, and grand canonical Monte Carlo simulations, are integrated to identify the most promising IL-UiO-66 combination as 1-n-butyl-1-methylpyrrolidinium dicyanamide/UiO-66, [BMPyrr][DCA]/UiO-66. Then, this composite is synthesized, characterized in deep detail, and tested for CO 2 /N 2 , CO 2 /CH 4 , and CH 4 /N 2 separations. Results demonstrate that [BMPyrr][DCA]/UiO-66 offers an extraordinary gas separation performance, with practically infinite CO 2 and CH 4 selectivities over N 2 at 15 °C and at low pressures. The integrated hierarchical approach proposed in this work paves the way for the rational design and development of novel IL/MOF composites offering exceptional performance for any desired gas separation application.

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Recent Advances of Carbon Capture in Metal–Organic Frameworks: A Comprehensive Review

Li,

Shuai,

2024

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The excessive emission of greenhouse gases, which leads to global warming and alarms the world, has triggered a global campaign for carbon neutrality. Carbon capture and sequestration (CCS) technology has aroused wide research interest as a versatile emission mitigation technology. Metal–organic frameworks (MOFs), as a new class of high‐performance adsorbents, hold great potential for CO2 capture from large point sources and ambient air due to their ultra‐high specific surface area as well as pore structure. In recent years, MOFs have made great progress in the field of CO2 capture and separation, and have published a number of important results, which have greatly promoted the development of MOF materials for practical carbon capture applications. This review summarizes the most recent advanced research on MOF materials for carbon capture in various application scenarios over the past six years. The strategies for enhancing CO2 selective adsorption and separation of MOFs are described in detail, along with the development of MOF‐based composites. Moreover, this review also systematically summarizes the highly concerned issues of MOF materials in practical applications of carbon capture. Finally, future research on CO2 capture by MOF materials is prospected.

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Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites

Cited by 33 publications

References 50 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

An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO₂ Selectivity

Recent Advances of Carbon Capture in Metal–Organic Frameworks: A Comprehensive Review

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Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites

Cited by 33 publications

References 50 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

An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO2 Selectivity

Recent Advances of Carbon Capture in Metal–Organic Frameworks: A Comprehensive Review

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An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO₂ Selectivity