A theoretical investigation on the adsorption of CO2, N2, O2 and H2 in 1-buty-3-methylimidazolium heptafluorobutyrate ionic liquid

Zhao, Shuang; Tian, Xuan; Liu, JunNa; Ren, Yunlai; Wang, Jianji

doi:10.1016/j.comptc.2014.11.014

Cited by 8 publications

(8 citation statements)

References 30 publications

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“…In previous studies on ILs, various gases, including O 2 , , CO 2 , − H 2 , − NH 3 , , SO 2 , H 2 S, , and NO 2 , − were involved. In these studies, the following points were considered: (1) significant physicochemical differences may occur by adding or removing a solute from viscous ILs; (2) in addition to removing O 2 , degassing ILs with dry N 2 removes H 2 O, which may have implications on the structure and viscosity of a medium; (3) certain precautions should be considered when deoxygenation is used in IL media as part of the electrochemical experiment protocol; and (4) gases, such as O 2 , Ar, and N 2 , that dissolve in ILs can alter the properties.…”

Section: Superoxide Ion In Ionic Liquidsmentioning

confidence: 99%

Superoxide Ion: Generation and Chemical Implications

Hayyan¹,

Hashim²,

AlNashef³

2016

Chem. Rev.

1,713

1,058

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Superoxide ion (O2(•-)) is of great significance as a radical species implicated in diverse chemical and biological systems. However, the chemistry knowledge of O2(•-) is rather scarce. In addition, numerous studies on O2(•-) were conducted within the latter half of the 20th century. Therefore, the current advancement in technology and instrumentation will certainly provide better insights into mechanisms and products of O2(•-) reactions and thus will result in new findings. This review emphasizes the state-of-the-art research on O2(•-) so as to enable researchers to venture into future research. It comprises the main characteristics of O2(•-) followed by generation methods. The reaction types of O2(•-) are reviewed, and its potential applications including the destruction of hazardous chemicals, synthesis of organic compounds, and many other applications are highlighted. The O2(•-) environmental chemistry is also discussed. The detection methods of O2(•-) are categorized and elaborated. Special attention is given to the feasibility of using ionic liquids as media for O2(•-), addressing the latest progress of generation and applications. The effect of electrodes on the O2(•-) electrochemical generation is reviewed. Finally, some remarks and future perspectives are concluded.

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Section: Superoxide Ion In Ionic Liquidsmentioning

confidence: 99%

Superoxide Ion: Generation and Chemical Implications

Hayyan¹,

Hashim²,

AlNashef³

2016

Chem. Rev.

1,713

1,058

View full text Add to dashboard Cite

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“…363 However, the mechanism of CO 2 absorption in [Hmim][FEP] and [Hmim]-[PF 6 ] through MD simulations indicated that the electrostatic interaction has an important effect on CO 2 solubility in the smaller and symmetric [PF 6 ]-based IL, while the van der Waals interaction plays a key role in CO 2 dissolution of the larger and asymmetry [FEP]-based IL. 354 In addition, it was reported that in gas-[C 4 mim] cation complexes, the gas can interact with the imidazolium ring by the formation of hydrogen bond with C2− H. 364 Recently, CO 2 physisorption by protic and aprotic ILs through symmetry adapted perturbation theory (SAPT) and DFT were systematically analyzed. As shown in Figure 16, dispersion force was confirmed to play an important role in CO 2 solubility in aprotic ILs, while inductive force had a great effect on CO 2 solubility in protic ILs because of the presence of hydrogen bonding.…”

Section: Chemical Reviewsmentioning

confidence: 99%

“…However, the mechanism of CO 2 absorption in [Hmim][FEP] and [Hmim][PF 6 ] through MD simulations indicated that the electrostatic interaction has an important effect on CO 2 solubility in the smaller and symmetric [PF 6 ]-based IL, while the van der Waals interaction plays a key role in CO 2 dissolution of the larger and asymmetry [FEP]-based IL . In addition, it was reported that in gas-[C 4 mim] cation complexes, the gas can interact with the imidazolium ring by the formation of hydrogen bond with C2–H …”

Section: Interaction Mechanism Of Co2 Separationmentioning

confidence: 99%

Ionic-Liquid-Based CO₂ Capture Systems: Structure, Interaction and Process

et al. 2017

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The inherent structure tunability, good affinity with CO, and nonvolatility of ionic liquids (ILs) drive their exploration and exploitation in CO separation field, and has attracted remarkable interest from both industries and academia. The aim of this Review is to give a detailed overview on the recent advances on IL-based materials, including pure ILs, IL-based solvents, and IL-based membranes for CO capture and separation from the viewpoint of molecule to engineering. The effects of anions, cations and functional groups on CO solubility and selectivity of ILs, as well as the studies on degradability of ILs are reviewed, and the recent developments on functionalized ILs, IL-based solvents, and IL-based membranes are also discussed. CO separation mechanism with IL-based solvents and IL-based membranes are explained by combining molecular simulation and experimental characterization. Taking into consideration of the applications and industrialization, the recent achievements and developments on the transport properties of IL fluids and the process design of IL-based processes are highlighted. Finally, the future research challenges and perspectives of the commercialization of CO capture and separation with IL-based materials are posed.

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“…As listed in Table , the distortion of CO 2 molecules from a linear geometry upon complexation with the ethaline DES ranged from 2.06 to 4.49° and with glyceline ranged from 2.23 to 3.20°. As previously shown in the case of ILs with CO 2 absorption properties, the linear molecular structure of free CO 2 is considerably deformed in the presence of different anions. − Interestingly, two sorts of complexes based on the bending of the CO 2 molecule have been obtained, which was attributed to physical and chemical absorption. In this way, the investigated structures that showed slight bending (OCO angle less than 10°) and a lower range of binding energies have been considered as the physical absorption group .…”

Section: Resultsmentioning

confidence: 63%

Significant Improvement in CO₂ Absorption by Deep Eutectic Solvents as Immobilized Sorbents: Computational Analysis

Dokoohaki

Zolghadr

2021

J. Phys. Chem. B

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To find an alternative way for improving the efficacy of deep eutectic solvents (DESs) to dissolve carbon dioxide, a computational study of DES systems comprising choline chloride and different hydrogen-bond donors (ethylene glycol and glycerol) immobilized on hydrophobic (graphite) and hydrophilic (titanium dioxide) solid surfaces was performed. This research provides quantitative molecular understanding of the role of the DES thickness and also the type of solid support in CO 2 sorption and diffusion using molecular dynamics simulations. In general, the proposed model based on supported DESs immobilized on different supports was developed to correlate the solubility of CO 2 in DESs based on choline chloride. The simulated systems illustrate that CO 2 molecules mainly accumulate at the gas/DES interface in short times, whereas diffusion of CO 2 to the bulk DESs is slower as the thickness of the immobilized DES increases. In addition, the CO 2 absorption capacity of both DESs coated on the TiO 2 surface is larger than that on the graphite surface. Structural and dynamic characteristics were determined using density profiles, distribution functions, orientational analysis, and mean-square displacements. We further demonstrate the effective interaction parameters associated with CO 2 capture by DESs via density functional theory.

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A theoretical investigation on the adsorption of CO2, N2, O2 and H2 in 1-buty-3-methylimidazolium heptafluorobutyrate ionic liquid

Cited by 8 publications

References 30 publications

Superoxide Ion: Generation and Chemical Implications

Superoxide Ion: Generation and Chemical Implications

Ionic-Liquid-Based CO₂ Capture Systems: Structure, Interaction and Process

Significant Improvement in CO₂ Absorption by Deep Eutectic Solvents as Immobilized Sorbents: Computational Analysis

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A theoretical investigation on the adsorption of CO2, N2, O2 and H2 in 1-buty-3-methylimidazolium heptafluorobutyrate ionic liquid

Cited by 8 publications

References 30 publications

Superoxide Ion: Generation and Chemical Implications

Superoxide Ion: Generation and Chemical Implications

Ionic-Liquid-Based CO2 Capture Systems: Structure, Interaction and Process

Significant Improvement in CO2 Absorption by Deep Eutectic Solvents as Immobilized Sorbents: Computational Analysis

Contact Info

Product

Resources

About

Ionic-Liquid-Based CO₂ Capture Systems: Structure, Interaction and Process

Significant Improvement in CO₂ Absorption by Deep Eutectic Solvents as Immobilized Sorbents: Computational Analysis