Nanocrystalline TiO2 (anatase) for Li-ion batteries

Subramanian, Vivek; Karki, Ananta Kumar; Gnanasekar, K. I.; Eddy, Fannie Posey; Rambabu, B.

doi:10.1016/j.jpowsour.2006.04.027

Cited by 175 publications

(96 citation statements)

References 34 publications

(44 reference statements)

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“…These energies were in agreement with observed voltages at the specific capacity corresponding to one Li, Na, or Mg atom per simulation cell (on the order of 5-10 mAh g −1 depending on the phase). For example, about 1.8/0.3 V for Li/Na in anatase [107,110] and about 2 V for Li and Na in the (B) phase [100,101]. Our estimated voltage for magnesiation of the anatase phase (about 0.9 V, note that the numbers in Figure 9 are for defect formation energies and expected voltage is −E f /q) was shortly after confirmed experimentally [113].…”

Section: Mapping LI Na and Mg Insertion Energies Among Different Phsupporting

confidence: 59%

“…We have produced the first comparative computational study [22] of Li, Na, and Mg interaction with four phases of titania which are intensely studied by experimentalists as potential electrode materials: anatase, rutile, (B), and amorphous TiO2 [39,[100][101][102][103][104][105][106][107][108][109][110][111][112]. Interaction energies were mapped for the first time among the three types of inserted metal atoms and four phases.…”

Section: Mapping LI Na and Mg Insertion Energies Among Different Phmentioning

confidence: 99%

“…Titanium dioxide is by far the most prominent oxide that found use in multiple electrochemical power generation and storage technologies such as solar cells (dye-sensitized and sensitized-type perovskite) and batteries (including post-lithium batteries considered here) as well as in photocatalysis for environmental remediation and water splitting [39,[101][102][103][104][105][106][107]110,112]. The understanding of the mechanism of operation of all these technologies critically depends on the understanding of the electronic structure of TiO 2 .…”

Section: On the Charge And Oxidation State Of Titanium In Tiomentioning

confidence: 99%

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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: Mapping LI Na and Mg Insertion Energies Among Different Phsupporting

confidence: 59%

Section: Mapping LI Na and Mg Insertion Energies Among Different Phmentioning

confidence: 99%

Section: On the Charge And Oxidation State Of Titanium In Tiomentioning

confidence: 99%

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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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“…[1][2][3] Especially, its characteristic properties in optical and electronic properties, nontoxicity, chemical inertness, and high melting temperatures have drawn extensive research on the ability of semiconductor photocatalyst to promote the photodegradation of various pollutants.…”

mentioning

confidence: 99%

Simple Preparation of Anatase TiO₂Nanoparticles via Pulsed Laser Ablation in Liquid

Hong¹,

Lee²,

Jung³

et al. 2013

Bulletin of the Korean Chemical Society

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The physical and chemical properties of TiO 2 have been of great interest due to the potential application in photocatalytic, photovoltaic, lithium-ion battery and dye-sensitized solar cell systems.1-3 Especially, its characteristic properties in optical and electronic properties, nontoxicity, chemical inertness, and high melting temperatures have drawn extensive research on the ability of semiconductor photocatalyst to promote the photodegradation of various pollutants. 4,5Anatase, brookite, and rutile are the major crystalline structures of TiO 2 , of which rutile phase is most stable; whereas anatase and brookite phases are metastable and easily transformed to rutile phase when heated above about 600-8006,7 As demonstrated in other experimental studies, the anatase form of TiO 2 has shown much higher photoactivity than that of rutile. 3,5,8,9 In the meantime, a number of methods have been explored and developed for the synthesis of TiO 2 nanoparticles, such as hydrolysis of Ti(IV) ions, 10 hydrolysis of titanium alkoxides 11 or titanium tetrachloride 12 in gas phase, sol-gel, 13hydrothermal hydrolysis, 14 and precipitation, 15 of which many studies were devoted to the synthesis of rutile phase, while fewer investigations on the anatase phase. This naively supports that synthesis of pure anatase phase is more challenging than that of rutile. Furthermore, the major products from the above techniques are typically amorphous and require post-calcination for better crystallinity and morphology of the product, which inevitably results in the formation of larger sizes of TiO 2 nanoparticles. Therefore, it is demanding to explore a method that overcomes the problems mentioned above.In order to fabricate small-sized TiO 2 nanoparticles with good crystallinity at room temperature, we have applied a pulsed laser to ablate a Ti plate immersed in deionized water and methanol. Pulsed laser ablation in liquid (PLAL) 16 was introduced by Patil and co-workers in 1987 and has been demonstrated to be an effective, simple, and versatile method for synthesizing nanomaterials starting from an appropriate choice of solids and liquids.17-20 Because of relatively simple and clean preparation of nanoparticles using PLAL, coupled with its versatility, many different metal nanostructures providing desired functions have been fabricated. One of the main advantages of PLAL compared to other methods is that it can generate nanomaterials without the need of any catalysts or organic additives. Hence, in recent years, PLAL has become a successful nanomaterial fabrication tool for the formation of the novel nanostructures.19,21-25 However, compared to large investigations on fabrication of TiO 2 by laser ablation in vacuum, 7,26-31 there were few studies on the preparation of TiO 2 nanoparticles by PLAL.32-34 Furthermore in the previous PLAL studies, the synthesis of rutile and mixture of anatase and rutile phase was mostly employed. 34,35In the present note, we report a one-step synthesis of pure anatase TiO 2 nanoparticles by PLA of Ti pla...

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“…Much attention was also focused on its potential application in the electrode material of the lithium-ion battery [16][17][18][19]. Recently, the activated carbonsupported TiO2 (TiO2/AC) composites became to attract attention [20,21].…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Synthesis and characterization of TiO2-carbon nanocomposites with both micro- and mesopore size distributions

et al. 2010

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Synthesis and characterization of TiO 2 -carbon nanocomposites with both micro-and mesopore size distributions, Materials Letters (2010Letters ( ), doi: 10.1016Letters ( /j.matlet.2010 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Abstract: TiO2-carbon nanocomposites were synthesized by simply mixing a TiO2 sol with a semi-cured resorcinol and formaldehyde gel, followed by drying and pyrolysis at 1000 o C in an inert atmosphere. ACCEPTED MANUSCRIPTFor comparison, the pure resorcinol and formaldehyde gel and the pure TiO2 gol were also prepared, dried and pyrolysed in same conditions, respectively. The composites with a low TiO2 content had the similar pore size distribution (PSD) and crystallographic structure to that of the blank sample (i.e., micropore size distribution), However the presence of high content TiO2 in the composites effectively resulted in an increase in mesoporosity and a crystallographic structure of dominant rutile TiO2 in the TiO2-carbon nanocomposite.

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Nanocrystalline TiO2 (anatase) for Li-ion batteries

Cited by 175 publications

References 34 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

Simple Preparation of Anatase TiO₂Nanoparticles via Pulsed Laser Ablation in Liquid

Synthesis and characterization of TiO2-carbon nanocomposites with both micro- and mesopore size distributions

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Nanocrystalline TiO2 (anatase) for Li-ion batteries

Cited by 175 publications

References 34 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

Simple Preparation of Anatase TiO2Nanoparticles via Pulsed Laser Ablation in Liquid

Synthesis and characterization of TiO2-carbon nanocomposites with both micro- and mesopore size distributions

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Product

Resources

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Simple Preparation of Anatase TiO₂Nanoparticles via Pulsed Laser Ablation in Liquid