Connection between Phase Diagram, Structure and Ion Transport in Liquid, Aqueous Electrolyte Solutions of Lithium Chloride

Yim, Chae-Ho; Abu-Lebdeh, Yaser

doi:10.1149/2.0641803jes

Cited by 41 publications

(46 citation statements)

References 56 publications

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“…1a, we see that the results from JC-S is the one that comes closest to the measured and the literature values in the whole concentration range at 20 • C, although three ion models seem be equally well at lower concentrations. Our measured molar conductivity is also in accord with the result in a recent report [25]. At 50 • C (See Fig.…”

Section: Ionic Conductivity and Transference Numbersupporting

confidence: 92%

Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes

Yllö

Zhang

2019

Chemical Physics Letters

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Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in this system. Ionic conductivities were reported at both 20 • C and 50 • C from experiments and compared to results from molecular dynamics simulations. The main finding of this work is that transference numbers of Li + and Cl − become comparable at high concentration. This phenomenon is independent of the force fields employed in the simulation and may be resulted from the ion-specific concentration dependence of mobility.

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Section: Ionic Conductivity and Transference Numbersupporting

confidence: 92%

Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes

Yllö

Zhang

2019

Chemical Physics Letters

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“…It continuously reacts with H 2 O from air. Depending on the final water content, Yim et al 36 suggested five different forms for LiCl•xH 2 O: (i) a dilute solution, (ii) a concentrated solution, (iii) molten salt hydrates, (vi) hydrous melts, and (v) the pure salt. A molar ratio of ∼4 to 7 favors the formation of a glassy state.…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

Untangling the Structure and Dynamics of Lithium-Rich Anti-Perovskites Envisaged as Solid Electrolytes for Batteries

et al. 2018

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Lithium-rich anti-perovskites (LiRAPs) have attracted a great deal of attention as they have been praised as another superior group of solid electrolytes that can be used to realize all-solid-state batteries free of flammable liquids. Despite several studies that have reported on the properties of LiRAPs, many questions remain unanswered. In particular, these include fundamental ones concerning the structure, stability, and Li-ion conductivity and diffusivity. Moreover, it is not clear whether some of the previously reported compounds do really exist. To untangle the current picture of LiRAPs, we synthesized "Li 3 OCl" and Li 2 OHCl polymorphs and applied a wide spectrum of methods, such as powder X-ray diffraction (PXRD), powder neutron diffraction (PND), nuclear magnetic resonance spectroscopy, and impedance spectroscopy to carefully shed some light on LiRAPs. Here we self-critically conclude that the cubic polymorph of the two compounds cannot be easily distinguished by PXRD alone as the lattice metrics and the lattice parameters are very similar. Furthermore, PXRD suffers from the difficulty of detecting H and Li. Even Rietveld refinement of our PND data turned out to be complicated and not easily interpreted in a straightforward way. Nevertheless, here we report the first structural models for the cubic and a new orthorhombic polymorph containing also structural information about the H atoms. In situ PXRD of "Li 3 OCl", intentionally exposed to air, revealed rapid degradation into Li 2 CO 3 and amorphous LiCl•xH 2 O. Most likely, the instability of "Li 3 OCl" explains earlier findings about the unusually high ion conductivities as the decomposition product LiCl•xH 2 O offers an electrical conductivity that is good enough for some applications, excluding, of course, those that need aprotic conditions or electrolytes free of any moisture. Considering "H-free Li 3 OCl" as well as Li 5 (OH) 3 Cl 2 , Li 5 (OH) 2 Cl 3 , Li 3 (OH) 2 Cl, and Li 3 (OH)Cl 2 , we are confident that Li 4 (OH) 3 Cl and variants of Li 3−x (OH x )Cl, where x > 0, are, from a practical point of view, so far the only stable lithium-rich anti-perovskites.

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“… 10 − 12 In recent years, Yim et al proposed a semiempirical model based on the free volume theory, which gave a good fit over the whole concentration range. 13 , 14 Different from theoretical models, the undetermined parameters in an empirical model of the electrical conductivity can be obtained by fitting the experimental data, such as the equation developed by Villullas and Gonzalez, 15 polynomial models, 16 and the Casteel–Amis equation. 17 , 18 One of the most successful empirical models is the Casteel–Amis model, which contains four parameters and can well fit the experimental data of electrolyte solutions from infinite dilution to saturation.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Modeling of Conductivity for Electrolyte Solution Systems

et al. 2020

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Studying the concentration and temperature dependence of the conductivity of electrolyte solution is of great significance for the evaluation and improvement of the performance of the electrochemical system. In this paper, based on the influence of the number of free ions and ion mobility on the conductivity, a semiempirical conductivity model with five parameters was proposed to correlate the conductivity, concentration and temperature data of electrolyte solutions at medium and high concentrations. The conductivities of NaCl and CaCl 2 in propylene carbonate–H 2 O binary solvents were measured at temperatures varying from 283.15 to 333.15 K. The validity of the model was verified by the experimental data of this paper and the conductivity, concentration, and temperature data of 28 electrolyte solution systems in the literature. The electrolyte solutions investigated in this paper included binary organic solvent systems, pure organic solvent systems, and aqueous solution systems. The results showed that the proposed model can fit the experimental data well for both pure solvent and mixed solvents systems, which is of great value to practical engineering applications.

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Connection between Phase Diagram, Structure and Ion Transport in Liquid, Aqueous Electrolyte Solutions of Lithium Chloride

Cited by 41 publications

References 56 publications

Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes

Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes

Untangling the Structure and Dynamics of Lithium-Rich Anti-Perovskites Envisaged as Solid Electrolytes for Batteries

Experimental and Modeling of Conductivity for Electrolyte Solution Systems

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