Curvature drastically changes diffusion properties of Li and Na on graphene

Koh, Yang Wei; Manzhos, Sergei

doi:10.1557/mrc.2013.24

Cited by 15 publications

(14 citation statements)

References 30 publications

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“…In reality, however, graphene has a crumpled morphology, with areas of significant curvature. In [18], we studied for the first time the effect of curvature on attachment energy and diffusion barriers of Li and Na. We considered curvature induced by contraction of one of the axis by up to 1/3 ( Figure 4).…”

Section: Insertion Of LI Na K and Mg In Carbon: Effects Due To Ionmentioning

confidence: 99%

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

2017

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Rational design of active electrode materials is important for the development of advanced lithium and post-lithium batteries. Ab initio modeling can provide mechanistic understanding of the performance of prospective materials and guide design. We review our recent comparative ab initio studies of lithium, sodium, potassium, magnesium, and aluminum interactions with different phases of several actively experimentally studied electrode materials, including monoelemental materials carbon, silicon, tin, and germanium, oxides TiO 2 and V x O y as well as sulphur-based spinels MS 2 (M = transition metal). These studies are unique in that they provided reliable comparisons, i.e., at the same level of theory and using the same computational parameters, among different materials and among Li, Na, K, Mg, and Al. Specifically, insertion energetics (related to the electrode voltage) and diffusion barriers (related to rate capability), as well as phononic effects, are compared. These studies facilitate identification of phases most suitable as anode or cathode for different types of batteries. We highlight the possibility of increasing the voltage, or enabling electrochemical activity, by amorphization and p-doping, of rational choice of phases of oxides to maximize the insertion potential of Li, Na, K, Mg, Al, as well as of rational choice of the optimum sulfur-based spinel for Mg and Al insertion, based on ab initio calculations. Some methodological issues are also addressed, including construction of effective localized basis sets, applications of Hubbard correction, generation of amorphous structures, and the use of a posteriori dispersion corrections.

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Section: Insertion Of LI Na K and Mg In Carbon: Effects Due To Ionmentioning

confidence: 99%

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

2017

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“…In a wide range, for any type of buckling, the energy barrier for Na atoms is about 0.1 eV lower than that for Li atoms. 9 Ref. 9 also reports a diffusion anisotropy with a variation of the energy barrier of 0.08 eV for Li and 0.03 eV for Na.…”

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“…In pristine graphene, this barrier is ∼ 0.3 eV for Li [11][12][13] and ∼ 0.13 eV for Na. 9 However, when an atom displaces towards a defect (such as a vacancy, divacancy or Stone-Wales defect), the barrier energy may decrease by up to ∼ 60% for Li 8 and ∼ 80% for Na. 14,15 A similar effect occurs when an atom moves towards an edge.…”

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confidence: 99%

“…10,12 Moreover, it has been shown that the diffusion barrier for alkaline atoms absorbed on a monolayer graphene depends on its curvature. 9 Density functional theory (DFT) calculations have demonstrated that the energy barrier decreases/increases if the atom is absorbed from the concave/convex side. In a wide range, for any type of buckling, the energy barrier for Na atoms is about 0.1 eV lower than that for Li atoms.…”

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confidence: 99%

“…21 A similar procedure was carried out to fit the abinitio Na-C distance 22 and energy. 9 The Van-der-Waals interactions were gradually cut off, starting at 10Å from the atom until reaching zero 12Å away.…”

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Ultrafast lithium diffusion in bilayer buckled graphene: A comparative study of Li and Na

Yamaletdinov

Pershin

2020

Scripta Materialia

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The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The ratio of the parallel to the perpendicular diffusion depends on the buckling direction and stacking type, and it increases with the degree of buckling. The strongest anisotropy is observed in the case of fixed zig-zag edges. A comparison with the interlayer diffusion of Na suggests that the strong asymmetry in the vibrational states of buckled graphene and also the smaller mass of Li are likely to contribute to the observed diffusion enhancement. This work opens a new pathway to develop highly-efficient anodes for rechargeable alkaline batteries.Lithium-ion batteries 1,2 have been continuously improved over the past few decades and they have now become the first choice for many consumer electronic devices, zero emission electric vehicles, and even sustainable energy technology. 3,4 A further progress in their capacity and 1 arXiv:1907.07988v1 [cond-mat.mtrl-sci]

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Fast Charging of Lithium‐Ion Batteries: A Review of Materials Aspects

Weiß

Rueß

Kasnatscheew

et al. 2021

Advanced Energy Materials

533

348

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Fast charging is considered to be a key requirement for widespread economic success of electric vehicles. Current lithium‐ion batteries (LIBs) offer high energy density enabling sufficient driving range, but take considerably longer to recharge than traditional vehicles. Multiple properties of the applied anode, cathode, and electrolyte materials influence the fast‐charging ability of a battery cell. In this review, the physicochemical basics of different material combinations are considered in detail, identifying the transport of lithium inside the electrodes as the crucial rate‐limiting steps for fast‐charging. Lithium diffusion within the active materials inherently slows down the charging process and causes high overpotentials. In addition, concentration polarization by slow lithium‐ion transport within the electrolyte phase in the porous electrodes also limits the charging rate. Both kinetic effects are responsible for lithium plating observed on graphite anodes. Conclusions drawn from potential and concentration profiles within LIB cells are complemented by extensive literature surveys on anode, cathode, and electrolyte materials—including solid‐state batteries. The advantages and disadvantages of typical LIB materials are analyzed, resulting in suggestions for optimum properties on the material and electrode level for fast‐charging applications. Finally, limitations on the cell level are discussed briefly as well.

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Curvature drastically changes diffusion properties of Li and Na on graphene

Cited by 15 publications

References 30 publications

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

Ultrafast lithium diffusion in bilayer buckled graphene: A comparative study of Li and Na

Fast Charging of Lithium‐Ion Batteries: A Review of Materials Aspects

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