Synergistic effects of hydration shells and ion association on Li+ selectivity of bivalent cations adsorbed carboxylate graphene nanopore: A molecular simulation study

Yue, Xing-Yi; Li, Yingying; Zhang, Qing Wen; Liao, Gang; Yi, Hai-Bo

doi:10.1016/j.molliq.2020.114877

Cited by 6 publications

(1 citation statement)

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“…It has been pointed out in prior studies that the dehydration process is an important factor to determine the ion selectivity. ,,− To explicate the microscopic mechanism of the graphyne-3 membrane to Li + selectivity, we first analyzed the hydration numbers of Li + and Mg 2+ in the first and second shells along the z -direction at electric fields of 0.4, 0.6, and 1.0 V/nm, under which the graphyne-3 membrane separately displays ultrahigh, moderate, and low Li + selectivity. The cutoff distances for the first and second shells of Li + (or Mg 2+ ) are 2.8 (or 2.5) and 5.1 (or 4.9) Å, respectively, which are obtained based on the radial distribution function (RDF) of water molecules around the ions (Figure S3).…”

Section: Resultsmentioning

confidence: 99%

Electric Field-Driven Ultraefficient Li⁺/Mg²⁺ Separation through Graphyne Membrane

Fang

Dai

et al. 2022

Ind. Eng. Chem. Res.

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The exploration of a new membrane material to achieve ultraefficient separation and recovery of Li + from salt lake brine is of tremendous importance in consideration of the soaring demand of the lithium resource. Here, we, by utilizing classical molecular dynamics simulations, investigated the selective separations of monolayer graphyne-3 and graphyne-4 membranes to Li + and Mg 2+ under applied electric fields. It is observed that the graphyne-3 membrane displays excellent Li + selectivity and permeability under the electric field of 0.4 V/nm, with Mg 2+ being completely rejected by the triangular nanopores of the graphyne-3 membrane. However, there is no preference for the graphyne-4 membrane to Li + and Mg 2+ since both ions can travel through the triangular nanopores of the graphyne-4 membrane, regardless of external electric field intensities. Our in-depth analysis uncovered that the thorough separation of the graphyne-3 membrane for Li + and Mg 2+ at an electric field of 0.4 V/nm is largely due to its dehydration difference in the second hydration shell. It is found that the dehydration numbers of water molecules around Mg 2+ are remarkedly less than the values needed for the ions to cross the nanopores, thus impeding Mg 2+ permeation. Besides, we noted that Li + tends to transport through the graphyne-3 nanopores via random positions, while the migration of Mg 2+ is concentrated in the central position. Our findings provide inspiration for the application of the graphyne-3 membrane in high-efficiency extraction and recovery of Li + from salt lakes.

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Section: Resultsmentioning

confidence: 99%

Electric Field-Driven Ultraefficient Li⁺/Mg²⁺ Separation through Graphyne Membrane

Fang

Dai

et al. 2022

Ind. Eng. Chem. Res.

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Dynamic Process of Structural Change in Graphene Irradiated by Swift Heavy Ions

Zhao

2022

J. Electron. Mater.

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Mechanisms of Mg2+/Li+ separation regulated by ion dynamics near the entrance of 2D nanochannels under applied electric fields

Zheng,

Liao,

et al. 2024

Chemical Engineering Science

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Synergistic effects of hydration shells and ion association on Li+ selectivity of bivalent cations adsorbed carboxylate graphene nanopore: A molecular simulation study

Cited by 6 publications

References 67 publications

Electric Field-Driven Ultraefficient Li⁺/Mg²⁺ Separation through Graphyne Membrane

Electric Field-Driven Ultraefficient Li⁺/Mg²⁺ Separation through Graphyne Membrane

Dynamic Process of Structural Change in Graphene Irradiated by Swift Heavy Ions

Mechanisms of Mg2+/Li+ separation regulated by ion dynamics near the entrance of 2D nanochannels under applied electric fields

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Synergistic effects of hydration shells and ion association on Li+ selectivity of bivalent cations adsorbed carboxylate graphene nanopore: A molecular simulation study

Cited by 6 publications

References 67 publications

Electric Field-Driven Ultraefficient Li+/Mg2+ Separation through Graphyne Membrane

Electric Field-Driven Ultraefficient Li+/Mg2+ Separation through Graphyne Membrane

Dynamic Process of Structural Change in Graphene Irradiated by Swift Heavy Ions

Mechanisms of Mg2+/Li+ separation regulated by ion dynamics near the entrance of 2D nanochannels under applied electric fields

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Product

Resources

About

Electric Field-Driven Ultraefficient Li⁺/Mg²⁺ Separation through Graphyne Membrane

Electric Field-Driven Ultraefficient Li⁺/Mg²⁺ Separation through Graphyne Membrane