Edge Effects on the Characteristics of Li Diffusion in Graphene

Uthaisar, Chananate; Barone, Verónica

doi:10.1021/nl100865a

Cited by 455 publications

(296 citation statements)

References 16 publications

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“…Li + diffusion in graphene is heavily influenced by edge effects [149,150] where the relative strength of Li + interaction (adsorption and diffusion) varies according to the morphology of the edge [149]. Such edges, along with other structural defects, offer reversible Li + storage sites and are thus responsible for additional capacities [151,152].…”

Section: Carbonmentioning

confidence: 99%

“…Such edges, along with other structural defects, offer reversible Li + storage sites and are thus responsible for additional capacities [151,152]. Graphene nanoribbons (GNRs), a quasi-1D nanostructure offering similar electrical properties to that of SWCNTs, were studied as a potential Li-ion anode having been previously identified as a potential candidate based on its edge storing capabilities [149,153]. The GNRs were prepared by unzipping MWCNTs by a solution-based oxidation process, resulting in oxygen-rich GNRs; the GNRs were subsequently reduced under a flow of H2/Ar.…”

Section: Carbonmentioning

confidence: 99%

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Evaluating the performance of nanostructured materials as lithium-ion battery electrodes

et al. 2013

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Access to the full text of the published version may require a subscription. Rights © Tsinghua University Press and Springer-Verlag Berlin ABSTRACTThe performance of the lithium-ion cell is heavily dependent on the ability of the host electrodes to accommodate and release Li + ions from the local structure. While the choice of electrode materials may define parameters such as cell potential and capacity, the process of intercalation may be physically limited by the rate of solid-state Li + diffusion. Increased diffusion rates in lithium-ion electrodes may be achieved through a reduction in the diffusion path, accomplished by a scaling of the respective electrode dimensions.In addition, some electrodes may undergo large volume changes associated with charging and discharging, the strain of which, may be better accommodated through nanostructuring. Failure of the host to accommodate such volume changes may lead to pulverisation of the local structure and a rapid loss of capacity. In this review article, we seek to highlight a number of significant gains in the development of nanostructured lithium-ion battery architectures (both anode and cathode), as drivers of potential next-generation electrochemical energy storage devices.

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Section: Carbonmentioning

confidence: 99%

Section: Carbonmentioning

confidence: 99%

Evaluating the performance of nanostructured materials as lithium-ion battery electrodes

et al. 2013

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“…Using NEB calculations, it has been shown that the structure of the graphene edge has a significant impact on Li diffusion and that graphene edges generally show reduced Li diffusion barriers. 141 Defects in graphene have also been found to significantly impact the diffusion in numerous DFT studies. 142 In particular, defects are critical for having a reasonable barrier for the Li diffusion across the basal plane of the graphene.…”

Section: Graphite/graphene-based Anodesmentioning

confidence: 99%

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Deng

Ong

2016

NPG Asia Mater

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The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. The scope of this review includes the monovalent lithium-and sodium-ion chemistries that are currently of the most commercial interest. NPG Asia Materials (2016) 8, e254; doi:10.1038/am.2016.7; published online 25 March 2016 INTRODUCTIONThe facile conduction of alkali ions in a crystal is of critical importance in energy storage. Today, the dominant form of energy storage in consumer electronics is the rechargeable lithium-ion (Li-ion) battery, 1-5 a device that functions entirely on the basis of the reversible transport of Li + ions. With one of the highest energy densities of known energy storage technologies, Li-ion batteries are finding increasingly large-scale applications in electrified transportation and grid storage. In recent years, there has also been a resurgence of interest in rechargeable sodium-ion (Na-ion) batteries, 6-12 which function on the same basic principle but with Na + instead of Li + because of concerns regarding the abundance and cost of lithium. Figure 1 shows a representation of a rechargeable alkali-ion battery. The typical electrode in an alkali-ion battery is an intercalation compound, which, as the name implies, stores alkali ions by inserting them into its crystal structure in a topotactic manner. During discharge, A + ions are transported from the anode, through the electrolyte and into the cathode. The reverse happens during charge. Throughout this review, we will adopt the customary terminology of defining the 'cathode' as the positive electrode during discharge, even though the formal definition of the cathode changes depending on whether the charging or discharging process is being referred to. Current cathodes are typically transition metal oxides, and the insertion/removal of each A + in the cathode is accompanied by the concomitant reduction/oxidation of a transition metal ion to accommodate the compensating insertion/removal of an electron. Graphitic carbon is the most common anode.The performance of a rechargeable alkali-ion battery depends crucially on the ease with which alkali ions move in the host crystal of the cathode and anode, in the electrolyte, and in the electrodeelectrolyte interface. Poor alkali transport in any part of the battery

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“…29 This leads to impurity distributions heavily weighted towards the edge sites -an observation confirmed elsewhere in the literature. [30][31][32][33][34][35][36] In addition to the binding energy, the magnitude of the magnetic moment on an impurity atom should also depend on impurity position. We shall demonstrate here that the principal features of this dependence derive from the underlying electronic structure of the GNR host.…”

Section: -27mentioning

confidence: 99%

Magnetization profile for impurities in graphene nanoribbons

et al. 2011

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The magnetic properties of graphene-related materials and in particular the spin-polarised edge states predicted for pristine graphene nanoribbons (GNRs) with certain edge geometries have received much attention recently due to a range of possible technological applications. However, the magnetic properties of pristine GNRs are not predicted to be particularly robust in the presence of edge disorder. In this work, we examine the magnetic properties of GNRs doped with transitionmetal atoms using a combination of mean-field Hubbard and Density Functional Theory techniques. The effect of impurity location on the magnetic moment of such dopants in GNRs is investigated for the two principal GNR edge geometries -armchair and zigzag. Moment profiles are calculated across the width of the ribbon for both substitutional and adsorbed impurities and regular features are observed for zigzag-edged GNRs in particular. Unlike the case of edge-state induced magnetisation, the moments of magnetic impurities embedded in GNRs are found to be particularly stable in the presence of edge disorder. Our results suggest that the magnetic properties of transitionmetal doped GNRs are far more robust than those with moments arising intrinsically due to edge geometry.

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Edge Effects on the Characteristics of Li Diffusion in Graphene

Cited by 455 publications

References 16 publications

Evaluating the performance of nanostructured materials as lithium-ion battery electrodes

Evaluating the performance of nanostructured materials as lithium-ion battery electrodes

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Magnetization profile for impurities in graphene nanoribbons

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