Theoretical Investigation of Lithium-Atom Insertion into Ultra-Small Diameter Carbon Nanotubes

Udomvech, Anurak; Kerdcharoen, Teerakiat

doi:10.3938/jkps.52.1350

Cited by 12 publications

(7 citation statements)

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“…113,115 The expectation that lithium ions will have a preferential interaction with SWCNT chiralities is consistent with the theoretical work published on this idea. 116,117 It may also be suggested that variations in the electrochemical stability of the SEI for differing chiralities will parallel any reversible capacity dependence. Thus, advancements in SWCNT separations are highly anticipated to be beneficial for use in lithium ion battery development.…”

Section: Swcnt Chirality Separationsmentioning

confidence: 99%

Carbon nanotubes for lithium ion batteries

Landi

Ganter

Cress

et al. 2009

Energy Environ. Sci.

1,092

708

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Lithium ion batteries are receiving considerable attention in applications, ranging from portable electronics to electric vehicles, due to their superior energy density over other rechargeable battery technologies. However, the societal demands for lighter, thinner, and higher capacity lithium ion batteries necessitate ongoing research for novel materials with improved properties over that of stateof-the-art. Such an effort requires a concerted development of both electrodes and electrolyte to improve battery capacity, cycle life, and charge-discharge rates while maintaining the highest degree of safety available. Carbon nanotubes (CNTs) are a candidate material for use in lithium ion batteries due to their unique set of electrochemical and mechanical properties. The incorporation of CNTs as a conductive additive at a lower weight loading than conventional carbons, like carbon black and graphite, presents a more effective strategy to establish an electrical percolation network. In addition, CNTs have the capability to be assembled into free-standing electrodes (absent of any binder or current collector) as an active lithium ion storage material or as a physical support for ultra high capacity anode materials like silicon or germanium. The measured reversible lithium ion capacities for CNT-based anodes can exceed 1000 mAh g À1 depending on experimental factors, which is a 3Â improvement over conventional graphite anodes. The major advantage from utilizing free-standing CNT anodes is the removal of the copper current collectors which can translate into an increase in specific energy density by more than 50% for the overall battery design. However, a developmental effort needs to overcome current research challenges including the first cycle charge loss and paper crystallinity for free-standing CNT electrodes. Efforts to utilize pre-lithiation methods and modification of the single wall carbon nanotube bundling are expected to increase the energy density of future CNT batteries. Other progress may be achieved using open-ended structures and enriched chiral fractions of semiconducting or metallic chiralities that are potentially able to improve capacity and electrical transport in CNT-based lithium ion batteries. Lithium ion batteriesThe need to have better energy storage for technological applications like consumer electronics, hybrid-electric-vehicles, and remote sensing applications is propelling electrochemical devices to the forefront of research goals. 1,2 In particular, battery

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Section: Swcnt Chirality Separationsmentioning

confidence: 99%

Carbon nanotubes for lithium ion batteries

Landi

Ganter

Cress

et al. 2009

Energy Environ. Sci.

1,092

708

View full text Add to dashboard Cite

show abstract

“…The capacity of CNTs was increased to 1000 mA h g À1 after aggressive ball-milling due to the fact that topological defects were introduced to CNT walls during milling process so that both interior and exterior of CNT can be used to adsorb Li + ions. Udomvech et al 378 reported the importance of chirality in Li-tube interactions, which may affect the applications of CNTs in Li-batteries. The results revealed that the diffusion of Li is largely impossible across the hexagonal carbon structure 371,379 -it remains to be seen what size cation or charge can pass through graphene, possibly protons.…”

Section: Carbon Nanotubes (Cnts)mentioning

confidence: 99%

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

Bhatt

O’Dwyer

2015

Phys. Chem. Chem. Phys.

263

160

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There is an increasing worldwide demand for high energy density batteries. In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines. The exploration of new Li-ion battery materials is an important focus of materials scientists and computational physicists and chemists throughout the world. The practical applications of Li-ion batteries and emerging alternatives may not be limited to portable electronic devices and circumventing hurdles that include range anxiety and safety among others, to their widespread adoption in EV applications in the future requires new electrode materials and a fuller understanding of how the materials and the electrolyte chemistries behave. Since this field is advancing rapidly and attracting an increasing number of researchers, it is crucial to summarise the current progress and the key scientific challenges related to Li-ion batteries from theoretical point of view. Computational prediction of ideal compounds is the focus of several large consortia, and a leading methodology in designing materials and electrolytes optimized for function, including those for Li-ion batteries. In this Perspective, we review the key aspects of Li-ion batteries from theoretical perspectives: the working principles of Li-ion batteries, the cathodes, anodes, and electrolyte solutions that are the current state of the art, and future research directions for advanced Li-ion batteries based on computational materials and electrolyte design.

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“…A few theoretical approaches have been considered for improving our understanding of this mechanism. [22][23][24][25][26][27][28][29][30][31][32][33][34] Based on the energy calculation via ab initio methods, Zhao et al 22 showed that for intercalation, the interstitial site is preferred in a smaller tube, and the center is better in a larger tube. Ab initio molecular dynamics (MD) simulations with a frozen density approximation for Li diffusion in a carbon nanotube system have also been performed by Meunier at el.…”

Section: Introductionmentioning

confidence: 99%

Intercalation and diffusion of lithium ions in a carbon nanotube bundle by ab initio molecular dynamics simulations

Song

Yang

Zhao

et al. 2011

Energy Environ. Sci.

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The intercalation and diffusion of lithium ions in a bundle of carbon nanotubes (CNTs) are investigated via an ab initio molecular dynamics simulation method based on the density functional theory. We found that lithium ions quickly penetrate into the CNTs and the space between neighboring CNTs. With a low Li ion density, the Li ions tend to stay close to the nanotube ends. Interestingly, Li ions are able to penetrate through the carbon nanotube and move from one end to the other. We also discovered that Li ions may remain between two neighboring CNTs, which presents a new approach for Li ion intercalation and storage. Importantly, Li ions located among three neighboring CNTs have very strong adsorption potentials that are a factor of four larger than those of Li ions located along the central axis of a single-walled nanotube (SWNT). This indicates that Li ions located among three neighboring CNTs would be very difficult to remove from a nanotube bundle, which suggests that Li storage capacity in this case is possibly irreversible, and that keeping the nanotubes apart with an appropriate distance would hinder or promote the formation of irreversible intercalation. Our findings contribute to the understanding of lithium intercalation and diffusion in CNTs, which has implications for the experimental development and application of rechargeable Li ion batteries.

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Theoretical Investigation of Lithium-Atom Insertion into Ultra-Small Diameter Carbon Nanotubes

Cited by 12 publications

References 0 publications

Carbon nanotubes for lithium ion batteries

Carbon nanotubes for lithium ion batteries

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

Intercalation and diffusion of lithium ions in a carbon nanotube bundle by ab initio molecular dynamics simulations

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