Lithium Diffusion in Graphitic Carbon

Persson, Kristin A.; Sethuraman, Vijay A.; Hardwick, Laurence J.; Hinuma, Yoyo; Meng, Ying Shirley; Ven, Anton Van der; Srinivasan, Venkat; Kostecki, Robert; Ceder, Gerbrand

doi:10.1021/jz100188d

Cited by 686 publications

(567 citation statements)

References 40 publications

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“…29,30 The diffusion process in AMGICs can thus be characterised as 2D diffusion or in-plane diffusion. 27,46 As illustrated in Figure 2b, there are two possible inplane migration paths in the MC 6 structure: a straight path going over the top of carbon atoms and a curved path travelling over carbon bridges and the hollow of a carbon ring. The distance h in Figure 2b defines the curvature of the curved path.…”

Section: Minimum Energy Path and Diffusion Barriermentioning

confidence: 99%

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Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

et al. 2015

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Diffusion of alkali metal cations in the first stage graphite intercalation compounds (GIC) LiC 6 , NaC 6 , NaC 8 and KC 8 has been investigated with density functional theory (DFT) calculations using the optPBE-vdW van der Waals functional. The formation energies of alkali vacancies, interstitials and Frenkel defects were calculated and vacancies were found to be the dominating point defects. The diffusion coefficients of the alkali metals in GIC were evaluated by a hopping model of point defects where the energy barriers for vacancy diffusion were derived from transition state theory. For LiC 6 , NaC 6 , NaC 8 and KC 8 , respectively, the diffusion coefficients were found to be 1.5⋅10 -15 , 2.8⋅10 -12 , 7.8⋅10 -13 and 2.0⋅10 -10 m 2 s -1 at room temperature, which is within the range of available experimental data. For LiC 6 and NaC 6 a curved vacancy migration path is the most energetically favourable, while a straight pathway was inferred for NaC 8 and KC 8 . The diffusion coefficients for alkali metal vacancy diffusion in first stage GICs scales with the graphene interlayer spacing: LiC 6 << NaC 8 < NaC 6 << KC 8 .

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Section: Minimum Energy Path and Diffusion Barriermentioning

confidence: 99%

“…Previous density functional theory (DFT) studies of alkali metal diffusion in graphite have primarily focused on Li-GICs, [25][26][27][28][29][30] while the diffusion of Na in Na-GICs and K in K-GICs has been comparatively less studied and a systematic comparison between Li, Na and K diffusion in GICs is lacking.…”

Section: Introductionmentioning

confidence: 99%

Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

et al. 2015

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“…Persson et al 135,136 have systematically studied Li diffusion in graphite using a combination of NEB, cluster expansion and KMC methods over a wide range of Li concentrations from x = 0.2 to 1.0. The Li intercalation process in graphite is described by multiple stages, where the stage number n indicates n empty layers between each Li-filled graphite layer.…”

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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“…29,30 The values of D for paths B and D ranged from 10 −7 −10 −4 cm 2 s −1 at a temperature of 305 K. 31 Table S1 shows detailed information on the determined diffusion characteristics.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Insights into the Li Diffusion Dynamics and Nanostructuring of H₂Ti₁₂O₂₅ To Enhance Its Li Storage Performance

Park

Yoo

Nam

et al. 2016

ACS Appl. Mater. Interfaces

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Dodecatitanate H 2 Ti 12 O 25 crystal has a condensed layered structure and exhibits noteworthy Li storage performance that makes it an anode material with great potential for use in Li-ion batteries. However, an unknown Li diffusion mechanism and a sluggish level of Li dynamics through elongated diffusion paths inside this crystal has impeded any forward development in resolving its limited rate capability and cyclic stability. In this study, we investigated the Li diffusion dynamics inside the H 2 Ti 12 O 25 crystal that play an essential role in Li storage performance. A study of density functional theory combined with experimental evaluation confirmed a strong dependence of Li storage performance on its diffusion. In addition, a nanostructured H 2 Ti 12 O 25 containing a bundle of nanorods is developed via the introduction of a kinetic gap during the structural transformation, which conferred a significantly shortened diffusion time/length for Li in H 2 Ti 12 O 25 . The nanostructured H 2 Ti 12 O 25 has high specific capacity (∼230 mAh g −1 ) and exhibits enhanced cyclic stability and rate capability compared with conventional bulky H 2 Ti 12 O 25 . The H 2 Ti 12 O 25 proposed in this study has high potential for use as an anode material with excellent safety and stability.

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Lithium Diffusion in Graphitic Carbon

Cited by 686 publications

References 40 publications

Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

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

Insights into the Li Diffusion Dynamics and Nanostructuring of H₂Ti₁₂O₂₅ To Enhance Its Li Storage Performance

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Lithium Diffusion in Graphitic Carbon

Cited by 686 publications

References 40 publications

Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

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

Insights into the Li Diffusion Dynamics and Nanostructuring of H2Ti12O25 To Enhance Its Li Storage Performance

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Product

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Insights into the Li Diffusion Dynamics and Nanostructuring of H₂Ti₁₂O₂₅ To Enhance Its Li Storage Performance