Structural evolution of the MoO3(010) surface during lithium intercalation

Bullard, Joseph W.; Smith, Richard L.

doi:10.1016/s0167-2738(03)00189-9

Cited by 44 publications

(40 citation statements)

References 19 publications

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“…However, the reversibility of α-MoO3 is not so good upon the successive cycling. 8 The reason for poor cyclability will be discussed, based on the structural information obtained by in situ XAS experiments.…”

Section: Introductionmentioning

confidence: 99%

In Situ X-ray Absorption Spectroscopic Study for α-MoO₃Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

Kang¹,

Paek²

2010

Bulletin of the Korean Chemical Society

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In-situ X-ray absorption spectroscopy (XAS) was used to elucidate the structural variation of α-MoO3 electrode upon discharge/charge reaction in a lithium ion battery. According to the XAS analysis, hexavalent Mo atoms in α-MoO3 framework are reduced as the amount of intercalated lithium ions increases. As lithium de-intercalation proceeds, most of pre-edge peaks are restored again. However, according to the Fourier transforms of the extended X-ray absorption fine structure (EXAFS) spectra, lithium de-intercalation reaction is partially irreversible upon the charge reaction, which is one of the main reasons why the capacity of α-MoO3 electrode decreases upon successive discharge/charge cycles.

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Section: Introductionmentioning

confidence: 99%

In Situ X-ray Absorption Spectroscopic Study for α-MoO₃Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

Kang¹,

Paek²

2010

Bulletin of the Korean Chemical Society

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“…This approach is not feasible, however, for computational studies of defects and processes where large variations in the interlayer spacing may arise. An example is lithium-ion intercalation, where variations in Li content are coupled with large expansions in the interlayer spacing 11 . For applications of this type, a method with computational efficiency comparable to DFT is required, which accurately character- izes both the equilibrium bond lengths and bond stiffnesses of the host α-MoO 3 compound.…”

mentioning

confidence: 99%

“…Li-ion intercalation into the vdW gap of α-MoO 3 leads to a pronounced expansion of the b lattice constant 11 , which can be sufficient to cause fracture of the host material. An important parameter for modeling such phenomena is the solute expansion coefficient α ≡ ∂ln b/∂x, where x is the mole fraction of Li ions.…”

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confidence: 99%

Structural and vibrational properties ofα-MoO3from van der Waals corrected density functional theory calculations

et al. 2012

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“…In situ wet cell scanning probe microscopy of V 2 O 5 and MoO 3 thin films revealed surface roughening and potential buckling instabilities with lithium cycling [49,50]. Chen et al used a combination of in situ scanning tunneling spectroscopy and focused ion beam milling (Fig.…”

Section: Chemical Structural and Morphologicalmentioning

confidence: 99%

Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage

et al. 2014

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Functional materials for energy conversion and storage exhibit strong coupling between electrochemistry and mechanics. For example, ceramics developed as electrodes for both solid oxide fuel cells and batteries exhibit cyclic volumetric expansion upon reversible ion transport. Such chemomechanical coupling is typically far from thermodynamic equilibrium, and thus is challenging to quantify experimentally and computationally. In situ measurements and atomistic simulations are under rapid development to explore how this coupling can be used to potentially improve both device performance and durability. Here, we review the commonalities of coupling between electrochemical and mechanical states in fuel cell and battery materials, illustrating with specific cases the progress in materials processing, in situ characterization, and computational modeling and simulation. We also highlight outstanding questions and opportunities in these applications -both to better understand the limiting mechanisms within the materials and to significantly advance the durability and predictability of device performance required for renewable energy conversion and storage.

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Structural evolution of the MoO3(010) surface during lithium intercalation

Cited by 44 publications

References 19 publications

In Situ X-ray Absorption Spectroscopic Study for α-MoO₃Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

In Situ X-ray Absorption Spectroscopic Study for α-MoO₃Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

Structural and vibrational properties ofα-MoO3from van der Waals corrected density functional theory calculations

Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage

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Structural evolution of the MoO3(010) surface during lithium intercalation

Cited by 44 publications

References 19 publications

In Situ X-ray Absorption Spectroscopic Study for α-MoO3Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

In Situ X-ray Absorption Spectroscopic Study for α-MoO3Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

Structural and vibrational properties ofα-MoO3from van der Waals corrected density functional theory calculations

Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage

Contact Info

Product

Resources

About

In Situ X-ray Absorption Spectroscopic Study for α-MoO₃Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries

In Situ X-ray Absorption Spectroscopic Study for α-MoO₃Electrode upon Discharge/Charge Reaction in Lithium Secondary Batteries