First-Principles Investigation of Transition Metal Dichalcogenide Nanotubes for Li and Mg Ion Battery Applications

Pereira, Aline O.; Miranda, Caetano R.

doi:10.1021/jp510182u

Cited by 50 publications

(35 citation statements)

References 59 publications

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“…12 We attribute it to the lighter molecular weight in the VS 2 . [24][25][26] Our calculations show that the activation energy barrier for Li + and Na + diffusions in monolayer VS 2 is much smaller than that of diffusions in the monolayer MoS 2 . At a relatively low adsorbed ion concentration, adsorption energy of Na is similar to that of Li.…”

Section: Computational Detailsmentioning

confidence: 75%

“…Regarding the T-bulk VS 2 , we achieved the stably adsorbed ions on the surface at each T 0 S with x value of 2, 1, 0.75, 0.5, 0.25, 0.11 (Fig. 24 The rate capability, which determined by the kinetics of both electron transports and adsorbed ion diffusions, is another important index in the ion battery. It can be seen that two ions can be stably adsorbed at each T 0 S in the bulk VS 2 .…”

Section: Computational Detailsmentioning

confidence: 99%

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First-principles investigations of vanadium disulfide for lithium and sodium ion battery applications

et al. 2016

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Recently, two-dimensional (2D) layered transition metal dichalcogenides (LTMDs) have attracted great scientific interest for ion battery applications. Because of its remarkable metallic property, vanadium disulfide (VS 2 ) as a typical family member of LTMDs, can be an alternative anode material for ion battery applications. In this paper, we systematically investigate the adsorption energy and diffusion coefficient of the lithium and sodium ions in monolayer and bulk VS 2 for lithium and sodium ion batteries by a density functional theory method. Our calculations show that the VS 2 capacity can reach up to 466 mA h g À1 . It exhibits a low output voltage of 0.72 and 0.48 V for lithium and sodium ion batteries in the monolayer VS 2 as well as an output voltage of 0.88 and 0.6 V in the bulk VS 2 , respectively. The calculated lithium and sodium ion diffusion coefficients in the bulk VS 2 are enhanced by five and seven orders of magnitude compared to the reported bulk MoS 2 , respectively. Our investigations also reveal that VS 2 exhibits better electrochemical performance as an anode in the sodium ion battery than in the lithium ion battery.

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Section: Computational Detailsmentioning

confidence: 75%

Section: Computational Detailsmentioning

confidence: 99%

First-principles investigations of vanadium disulfide for lithium and sodium ion battery applications

et al. 2016

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“…Pereira and Miranda investigated Mg adsorption and diffusion into MoS 2 and WS 2 using an approximation of nanotubes compatible with DFT [168]. Their results indicate that insertion at the outside surface is more favorable than the inside of the nanotubes, and the voltage and binding energy increase as the size of the nanotubes is reduced (although high concentrations of Mg 2+ will become increasingly unstable).…”

Section: Science China Materialsmentioning

confidence: 99%

“…Pereira and Miranda [168] also examined the properties of WS 2 nanotubes, and concluded that, similarly to MoS 2 , Mg insertion is not stable above certain Mg concentrations. As such, the maximum practical capacity may be limited.…”

Section: Science China Materialsmentioning

confidence: 99%

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

2015

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to develop and install renewable energy harvesting technologies [3]. However, their successful implementation will be dependent on reliable and robust storage devices since harvesting solar and wind energy is inherently intermittent and the majority of consumption targets cannot be readily tethered to the grid.As energy storage devices, batteries possess high portability, high energy density, high Coulombic efficiency, and long cycle life. They are ideal power sources for portable devices, automobiles, and backup power supplies; accordingly, batteries power nearly all of our mobile electronics and are used to improve the efficiency of hybrid electric vehicles [4,5]. Unfortunately, considerable improvements in performance are still required in order to meet the demands of advanced portable devices and achieve energy sustainability (e.g., through smart grid and electric vehicle technologies) [6]. These enduring needs have driven intensive research investments. While efforts have been successful, there is still significant room for improvement regarding the development and understanding of electrode materials [7]. The overall capacity and potential cycling window of many electrode materials are limited to prevent degradation over long term cycling. In addition to exploring new electrode materials, there have been strong efforts to improve those that are already utilized. Expense reduction is a priority as approximately 23% and 8% of the overall battery pack costs stem from the respective cathode and anode active materials alone [8].An alkali-ion battery consists of several electrochemical cells connected in parallel and/or in series to provide a designated current or voltage. Each electrochemical cell has two electrodes separated by an electrolyte that is electrically insulating but ionically conductive. During discharge, when the alkali-ion battery operates as a galvanic cell, alkali ions exit the negative electrode (typically carbon) and insert themselves into the positive electrode while electronsThe need for economical and sustainable energy storage drives battery research today. While Li-ion batteries are the most mature technology, scalable electrochemical energy storage applications benefit from reductions in cost and improved safety. Sodium-and magnesium-ion batteries are two technologies that may prove to be viable alternatives. Both metals are cheaper and more abundant than Li, and have better safety characteristics, while divalent magnesium has the added bonus of passing twice as much charge per atom. On the other hand, both are still emerging fields of research with challenges to overcome. For example, electrodes incorporating Na + are often pulverized under the repeated strain of shuttling the relatively large ion, while insertion and transport of Mg 2+ is often kinetically slow, which stems from larger electrostatic forces. This review provides an overview of cathode and anode materials for sodium-ion batteries, and a comprehensive summary of research on cathodes for magnesium-ion batteries. In additi...

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“…200 mAh g À1 und eine mittlere Entladespannung von 1.4 Vb estimmt. VonP ereira und Miranda[83] ausgeführte DFT-Rechnungen zum Li + -u nd Mg 2+ -…”

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Magnesiumbatterien – ein Aufruf an Synthesechemiker: Elektrolyte und Kathoden dringend gesucht

Muldoon¹,

Bucur²,

Gregory³

2017

Angewandte Chemie

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Magnesiummetall ist ein hervorragendes Anodenmaterial mit einem negativen Reduktionspotential von −2.37 V gegen die Standardwasserstoffelektrode, dessen volumenspezifische Kapazität doppelt so hoch ist wie die von Lithiummetall. Ein Hauptvorteil gegenüber Lithiummetall ist, dass während des Aufladens kein Dendritenwachstum stattfindet. Dieser Aufsatz befasst sich mit aktuellen Entwicklungen bei Elektrolyten und Kathoden, und es werden wesentliche Herausforderungen auf dem Weg zu einer praktikablen Magnesiumbatterie diskutiert.

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First-Principles Investigation of Transition Metal Dichalcogenide Nanotubes for Li and Mg Ion Battery Applications

Cited by 50 publications

References 59 publications

First-principles investigations of vanadium disulfide for lithium and sodium ion battery applications

First-principles investigations of vanadium disulfide for lithium and sodium ion battery applications

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

Magnesiumbatterien – ein Aufruf an Synthesechemiker: Elektrolyte und Kathoden dringend gesucht

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