First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage

LI, Shengze; Liu, J.B.; Liu, B.X.

doi:10.1016/j.jpowsour.2016.04.122

Cited by 53 publications

(21 citation statements)

References 74 publications

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“…The observation of charge accumulation around sulfur and Ti atoms for LiTiS 2 clearly demonstrates the charge transfer from lithium to both Ti and sulfur, suggesting that sulfur is also involved in the redox process during lithium intercalation. 38 In order to further verify this hypothesis, we also recorded the operando sulfur K-edge XAS spectra for the first discharge and charge processes (Figure 2c,d). For the spectrum of pristine TiS 2 , the two features located between 2469 and 2474 eV are induced by the strong hybridizations between Ti 3d and sulfur 3p states and can be assigned to the transitions to t 2g and e g bandlike states, respectively; 25,26 the broad feature at ∼2480 eV is induced by the hybridization between sulfur 3p states and Ti 4s and 4p states.…”

Section: Nano Lettersmentioning

confidence: 85%

Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Zhang¹,

Sun²,

Kang³

et al. 2018

Nano Lett.

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As the lightest and cheapest transition metal dichalcogenide, TiS possesses great potential as an electrode material for lithium batteries due to the advantages of high energy density storage capability, fast ion diffusion rate, and low volume expansion. Despite the extensive investigation of its electrochemical properties, the fundamental discharge-charge reaction mechanism of the TiS electrode is still elusive. Here, by a combination of ex situ and operando X-ray absorption spectroscopy with density functional theory calculations, we have clearly elucidated the evolution of the structural and chemical properties of TiS during the discharge-charge processes. The lithium intercalation reaction is highly reversible and both Ti and sulfur are involved in the redox reaction during the discharge and charge processes. In contrast, the conversion reaction of TiS is partially reversible in the first cycle. However, Ti-O related compounds are developed during electrochemical cycling over extended cycles, which results in the decrease of the conversion reaction reversibility and the rapid capacity fading. In addition, the solid electrolyte interphase formed on the electrode surface is found to be highly dynamic in the initial cycles and then gradually becomes more stable upon further cycling. Such understanding is important for the future design and optimization of TiS based electrodes for lithium batteries.

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Section: Nano Lettersmentioning

confidence: 85%

Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Zhang¹,

Sun²,

Kang³

et al. 2018

Nano Lett.

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“…Density functional theory (DFT) simulations with Van der Waals correction revealed that the ion intercalation energy can be lowered by expanding the interlayer spacing in MS 2 . [39,40] Interlayer expansion can also significantly improve diffusion kinetics of ions, in particular, ions with large sizes and multiple valence (Na + , Mg 2+ ), by reducing their diffusion barriers. Thus, interlayer expansion of MX 2 is beneficial for their applications in ion insertion/desertion based electrochemical energy storage devices.…”

Section: Introductionmentioning

confidence: 99%

“…Interlayer engineering of MX 2 also plays key roles in improving their performance for energy conversion and storage. Density functional theory (DFT) simulations with Van der Waals correction revealed that the ion intercalation energy can be lowered by expanding the interlayer spacing in MS 2 . Interlayer expansion can also significantly improve diffusion kinetics of ions, in particular, ions with large sizes and multiple valence (Na + , Mg 2+ ), by reducing their diffusion barriers.…”

Section: Introductionmentioning

confidence: 99%

Interlayer Nanoarchitectonics of Two‐Dimensional Transition‐Metal Dichalcogenides Nanosheets for Energy Storage and Conversion Applications

Zhang

et al. 2017

Advanced Energy Materials

346

253

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Lamellar transition‐metal dichalcogenides (MX2) have promising applications in electrochemical energy storage and conversion devices due to their two‐dimensional structure, ultrathin thickness, large interlayer distance, tunable bandgap, and transformable phase nature. Interlayer engineering of MX2 nanosheets with large specific surface area can modulate their electronic structures and interlayer distance as well as the intercalated foreign species, which is important for optimizing their performance in different devices. In this review, a summary on recent progress of MX2 nanosheets and the significance of their interlayer engineering is presented firstly. Synthesis of interlayer‐expanded MX2 nanosheets with various strategies is then discussed in detail. Emphasis is focused on their applications in rechargeable batteries, pseudocapacitors, hydrogen evolution reaction (HER) catalysis and treatments of environmental contaminants, demonstrating the importance of interlayer engineering on controlling performance of MX2. The current challenges of the interlayer‐expanded MX2 and outlooks for further advances are finally discussed.

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“…Recently, a new family of two-dimensional materials, Mxenes, such as WS 2 , Sr 2 C, TiS 2 , has attracted extensive attention in the application of anode materials due to good conductivity, high reversible capacity and high power density [8,[11][12][13][14]. Mo 2 C, a representative of two-dimensional Mxenes materials, has superconductivity and low diffusion barriers as anode materials [15][16][17][18] monolayer is a potential anode material for MIBs [19].…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

Ni¹,

Fan²,

Tang³

2021

Preprint

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The Mg adsorption and diffusion behaviors on nitrogen doped (N-doped) Mo2C monolayer have been systematically investigated by the first principles based on density functional theory (DFT). The adsorption energies of Mg on pristine Mo2C and Mo2C1 − xNx (x = 0.0625, 0.125, 0.1875 and 0.25) have been studied. The adsorption energies of Mg on N-doped Mo2C are lower than that of pristine Mo2C. Especially, the adsorption energies of Mg are − 1.639 eV and − 1.625 eV on TC1 and H2 sites for Mo2C0.875N0.125, which have decreased by 16.49% and 18.43%. Furthermore, the Mg diffuses along H3-B-H4 and H-B-H with the barriers of 0.021 eV and 0.028 eV, which indicate that Mo2C0.875N0.125 exhibits fast diffusion properties. Additionally, the partial density of states (PDOS) reveals the interaction between Mg and Mo2C0.875N0.125. The PDOS results indicate that nitrogen doping causes the PDOS peaks transfer to a lower energy level, which is benefit for the bonding between Mg and MoC0.875N0.125. These results suggest that the adsorption and diffusion behaviors of Mg are enhanced by nitrogen doping.

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First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage

Cited by 53 publications

References 74 publications

Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Interlayer Nanoarchitectonics of Two‐Dimensional Transition‐Metal Dichalcogenides Nanosheets for Energy Storage and Conversion Applications

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

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First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage

Cited by 53 publications

References 74 publications

Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Interlayer Nanoarchitectonics of Two‐Dimensional Transition‐Metal Dichalcogenides Nanosheets for Energy Storage and Conversion Applications

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

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Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy