Solvation‐Involved Nanoionics: New Opportunities from 2D Nanomaterial Laminar Membranes

Zhan, Hualin; Xiong, Zhiyuan; Cheng, David C.; Liang, Qinghua; Liu, Jefferson Zhe; Li, Dan

doi:10.1002/adma.201904562

Cited by 63 publications

(54 citation statements)

References 195 publications

(267 reference statements)

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“…It is well-known that the structure of ionic hydration shells is one of the key factors controlling ionic permeation in nanopores [8,[15][16][17]. In confined geometries some of the water molecules are lost from the hydration shells, and the resultant dehydration barrier is the subject of extensive research [8,[17][18][19][20][21][22][23][24][25][26][27][28]. One outcome is an appreciation of the extraordinary complexity of the hydration patterns around an ion in the pore [18,22,29], as has been confirmed by numerous molecular dynamics (MD) simulations [5,8,22,30,31].…”

mentioning

confidence: 88%

Origin and control of ionic hydration patterns in nanopores

Barabash

Gibby

Guardiani

et al. 2020

Preprint

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In order to permeate a nanopore, an ion must overcome a dehydration energy barrier caused by the redistribution of surrounding water molecules. The redistribution is inhomogeneous, anisotropic and strongly position-dependent, resulting in complex patterns that are routinely observed in molecular dynamics simulations. We now address the questions of the physical origin of these patterns and of how they can be predicted and controlled. We introduce an analytic model able to predict the patterns in terms of experimentally accessible radial distributions functions, yielding results that agree well with molecular dynamics simulations. We show that the patterns are attributable to a complex interplay of ionic hydration shells with water layers adjacent to the membrane and with the hydration cloud of the nanopore rim atoms, and we discuss ways of controlling them. Our findings pave the way to designing required transport properties into nanoionic devices by optimising the structure of the hydration patterns.

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mentioning

confidence: 88%

Origin and control of ionic hydration patterns in nanopores

Barabash

Gibby

Guardiani

et al. 2020

Preprint

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“…Thus, we recommend researchers to consider these applications enabled by MXenes (and other 2DMs) with a more holistic approach through the lens of nanoionics. [149]…”

Section: Electroresponsive Membranesmentioning

confidence: 99%

MXene Materials for Designing Advanced Separation Membranes

et al. 2020

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MXenes are emerging rapidly as a new family of multifunctional nanomaterials with prospective applications rivaling that of graphenes. Herein, a timely account of the design and performance evaluation of MXene‐based membranes is provided. First, the preparation and physicochemical characteristics of MXenes are outlined, with a focus on exfoliation, dispersion stability, and processability, which are crucial factors for membrane fabrication. Then, different formats of MXene‐based membranes in the literature are introduced, comprising pristine or intercalated nanolaminates and polymer‐based nanocomposites. Next, the major membrane processes so far pursued by MXenes are evaluated, covering gas separation, wastewater treatment, desalination, and organic solvent purification. The potential utility of MXenes in phase inversion and interfacial polymerization, as well as layer‐by‐layer assembly for the preparation of nanocomposite membranes, is also critically discussed. Looking forward, exploiting the high electrical conductivity and catalytic activity of certain MXenes is put into perspective for niche applications that are not easily achievable by other nanomaterials. Furthermore, the benefits of simulation/modeling approaches for designing MXene‐based membranes are exemplified. Overall, critical insights are provided for materials science and membrane communities to navigate better while exploring the potential of MXenes for developing advanced separation membranes.

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“…The importance of solvation-involved nanoionics has been recognized for various fields [7]. In Li-S batteries, Li + ion transport is the first necessary stage for the formation of lithium sulfides in discharge.…”

Section: Introductionmentioning

confidence: 99%

Molecular modeling of electrolyte and polysulfide ions for lithium-sulfur batteries

Babar

Lekakou

2020

Ionics

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The operation of a lithium-sulfur (Li-S) battery involves the transport of Li+ ions and soluble sulfides mostly in the form of solvated ions. Key challenges in the development of Li-S battery technology are the diffusion of Li+ in micropores filled with sulfur and eliminating the “shuttling” of polysulfides. Ion dimensions in solvated and desolvated forms are key parameters determining the diffusion coefficient and the rate of transport of such ions, while constrictivity effects due to the effect of pore size compared to ion size control both transport and filling of the pores. We present molecular simulations to determine the solvation parameters of electrolyte ions and sulfides S22−, S42−, S62−, and S82− in two different electrolyte systems: LiTFSI in DOL/DME and LiPF6 in EC/DMC. The calculated parameters include the coordination number and the geometrically optimized model and dimensions, using the van der Waals surface approach, of the solvated and desolvated ions. The desolvation energy of the electrolyte ions is also calculated. Such data is useful for the modeling and design of the pore sizes of cathode host materials to be able to accommodate the different sulfides while minimizing their “shuttling” between cathode and anode.

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Solvation‐Involved Nanoionics: New Opportunities from 2D Nanomaterial Laminar Membranes

Cited by 63 publications

References 195 publications

Origin and control of ionic hydration patterns in nanopores

Origin and control of ionic hydration patterns in nanopores

MXene Materials for Designing Advanced Separation Membranes

Molecular modeling of electrolyte and polysulfide ions for lithium-sulfur batteries

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