Electric field tunable Li+ selectivity by eliminating coulomb blockage effect of phosphonic acid-modified graphene nanopores: A molecular simulation study

Yue, Xing-Yi; Li, Yingying; Zhang, Qingwen; Liao, Gang; Zheng, Shiqi; Yi, Hai-Bo

doi:10.1016/j.molliq.2021.117802

Cited by 6 publications

(2 citation statements)

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“…Then the simulation box was filled with 0.5 M LiCl and a 0.5 M MgCl 2 mixture solution, and the details of the simulation system are listed in Table S2. Here, it should be mentioned that the choice of such a concentration is derived from previous experiments and simulations as they also employed the same concentration to investigate the Li + /Mg 2+ separation. ,,,− The schematic illustration of the simulation system is shown in Figure . The periodic boundary conditions were used in all three directions, and this allows us to mimic a continuous two-dimensional membrane.…”

Section: Simulation Models and Detailsmentioning

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: Simulation Models and Detailsmentioning

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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“…Xing et al investigated the ability of monolayered graphene containing phosphoric acid modification to separate Li + /Mg 2+ using MD simulation. 48 It was finally concluded that the separation of Li + /Mg 2+ is due to the dehydration effect and the interaction of functional groups. From the above results, we know that the researchers have studied the mechanism of graphene channel separation permeation.…”

Section: Introductionmentioning

confidence: 99%

Graphene oxide membranes with a confined mass transfer effect for Li⁺/Mg²⁺ separation: a molecular dynamics study

Liu

et al. 2022

Phys. Chem. Chem. Phys.

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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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Electric field tunable Li+ selectivity by eliminating coulomb blockage effect of phosphonic acid-modified graphene nanopores: A molecular simulation study

Cited by 6 publications

References 61 publications

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

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

Graphene oxide membranes with a confined mass transfer effect for Li⁺/Mg²⁺ separation: a molecular dynamics study

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

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Electric field tunable Li+ selectivity by eliminating coulomb blockage effect of phosphonic acid-modified graphene nanopores: A molecular simulation study

Cited by 6 publications

References 61 publications

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

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

Graphene oxide membranes with a confined mass transfer effect for Li+/Mg2+ separation: a molecular dynamics study

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

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

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

Graphene oxide membranes with a confined mass transfer effect for Li⁺/Mg²⁺ separation: a molecular dynamics study