Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid

Liu, Xinghua; Li, Shuyuan; Wang, Daxi; Ma, Yue; Liu, Xiaoyan; Ning, Man

doi:10.1016/j.comptc.2015.09.012

Cited by 15 publications

(3 citation statements)

References 47 publications

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“…Since γ is a thermodynamic factor that accounts for the deviation from an ideal solution, stronger ion interactions in chloroaluminate ILs are expected to result in a larger deviation in γ value. Three major ion interactions in ILs are Coulombic, hydrogen bonding, and van der Waals interactions. − In this work, we utilize cation–anion interaction energy (Δ E int ) determined by DFT calculations to probe the contribution of Coulombic and hydrogen bonding interaction in chloroaluminate ILs. − The calculated Δ E int for [X + ][AlCl 4 – ] and [X + ][Al 2 Cl 7 – ] ion pairs are presented in Table , and the details are provided in Table S3. Judging from the magnitude of Δ E int , we predict the overall Coulombic and hydrogen bonding interactions to increase in the order of AlCl 3 -TMAHCl > -TEAHCl > -EMIMCl ≈ -BMIMCl IL.…”

Section: Resultsmentioning

confidence: 99%

“…In addition to Coulombic interactions, another contributing factor on Δ E int is the hydrogen bonding between the protons in X + and electronegative Cl atoms in AlCl 4 – and Al 2 Cl 7 – . − As presented in Figure a and Table , there are a total of eight hydrogen bonds between TMAH + and chloroaluminate anions, with the shortest H···Cl bond distance (2.24 Å) in the [TMAH + ][AlCl 4 – ] ion pair. Given that the H···Cl distance is indicative of the strength of the hydrogen bond, a shorter H···Cl bond distance implies higher hydrogen bond energy.…”

Section: Resultsmentioning

confidence: 99%

“…As ξ signifies the fraction of free ions contribution to the total electrical conduction under an electric field, a lower ξ value implies an increasing proportion of locally charge-neutral ion clusters or aggregates with increasing r. Through theoretical studies, Liu et al suggest that enhanced intramolecular and intermolecular hydrogen-bonding interactions in polymeric [TEAH + ]-[Al 2 Cl 7 − ] ion pairs/clusters can potentially lead to the formation of a three-dimensional hydrogen-bonded network. 29 This is considered one of the contributing factors responsible for the observed decrease in ionicity with increasing r across various ILs.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Fundamental Insights into Electrical and Transport Properties of Chloroaluminate Ionic Liquids for Aluminum-Ion Batteries

Wang

et al. 2021

J. Phys. Chem. C

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Around the world, there is a critical need for sustainable energy storage systems for grid-level stationary energy storage. In the search for such systems, aluminum (Al)-ion batteries have recently attracted considerable attention due to their positive attributes including low cost, high abundance of raw materials, and long cycling life. Among all, chloroaluminate ionic liquid (IL) composed of aluminum chloride (AlCl 3 ) and a Lewis basic organic chloride (XCl) is the most widely employed electrolyte system in Al-ion batteries. In many existing Al-ion battery chemistries, chloroaluminate IL simultaneously functions as a medium for ion transportation and as an electroactive anode material. To provide fundamental insights into designing better performing Al-ion batteries, herein, we performed a systematic investigation of the electrochemical and transport properties of four AlCl 3 -XCl ILs, where X is EMIM (1-ethyl-3-methylimidazolium), BMIM (1-butyl-3-methylimidazolium), TMAH (trimethylammonium), or TEAH (triethylammonium), using a combination of density functional theory calculations and experimentation. Results show that the electrochemical stability window, ion transference number, conductivity, and ionicity of Lewis acidic chloroaluminate ILs are fundamentally governed by the (i) AlCl 3 /XCl molar ratio (r), which dictates the concentration of ionic species, and (ii) XCl type, which affects the overall degree of interactions among ionic species.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

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Fundamental Insights into Electrical and Transport Properties of Chloroaluminate Ionic Liquids for Aluminum-Ion Batteries

Wang

et al. 2021

J. Phys. Chem. C

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Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations

Andreeva¹,

Chaban

2017

J Mol Model

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Efficient design of ionic compounds requires a systematic understanding of cation-anion interactions. Weakening of electrostatic attraction is essential to increase the liquid range of the ionic compound and decrease its melting point. Here, we report simulations of the closest-approach cation-anion distances in a variety of ion pairs containing the tetrakis(pentafluorophenyl)borate (TFPB) anion. Small alkali cations (Li, Na) penetrate the TFPB core, whereas K and larger organic cations do not. In the latter case, the shortest possible distance from the cations to the boron atom of TFPB ranges from 0.50 nm to 0.63 nm. TFPB was shown to be substantially rigid, providing a steric hindrance to thermodynamically efficient cation-anion coordination. Our results prove that TFPB is more efficient for electrostatic charge confinement than the tetraoctylammonium cation, whereas the perfluorophenyl group is more efficient than linear alkyl chains. These simulations will motivate development of TFPB-based ionic liquids with low phase transition points. Graphical Abstract Ionic configuration of the equilibrated "TFPB + K"system.

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Thermodynamic Properties and Intermolecular Interacting Behaviors of Amino-Functionalized Ionic Liquid Binary Mixtures of 1-Aminopropyl-3-methylimidazolium Tetrafluoroborate with Dimethyl Sulfoxide and Acetonitrile

Wang¹,

Zhou

Xing

et al. 2023

J Solution Chem

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Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid

Cited by 15 publications

References 47 publications

Fundamental Insights into Electrical and Transport Properties of Chloroaluminate Ionic Liquids for Aluminum-Ion Batteries

Fundamental Insights into Electrical and Transport Properties of Chloroaluminate Ionic Liquids for Aluminum-Ion Batteries

Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations

Thermodynamic Properties and Intermolecular Interacting Behaviors of Amino-Functionalized Ionic Liquid Binary Mixtures of 1-Aminopropyl-3-methylimidazolium Tetrafluoroborate with Dimethyl Sulfoxide and Acetonitrile

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