Lithium Intercalation into Vanadium Pentoxide:  a Theoretical Study

Braithwaite, J. Spencer; Catlow, C. Richard A.; Gale, Julian D.; Harding, J. H.

doi:10.1021/cm980735r

Cited by 130 publications

(102 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…[5][6][7][8][9][10][11][12] The in-plane lattice parameters, in the present paper called a and b ͑but in parts of the literature called a and c͒, are found to be close to the experimental values. [8][9][10][11][12][13] Ganduglia-Pirovano and Sauer 12 carried out GGA calculations using PW91 ͑Ref.…”

Section: Resultssupporting

confidence: 82%

“…1 In recent years V 2 O 5 has also been used with intercalating Li ions for high-capacity solid-state batteries. [2][3][4][5] The applied research and industrial focus on catalysis and batteries involving V 2 O 5 has led to a substantial amount of atomic-scale theory studies focusing on the V 2 O 5 bulk [5][6][7][8][9][10][11][12] and its surfaces. [12][13][14][15][16] The bulk of V 2 O 5 has a stacked structure.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

Londero

Schröder

2010

Phys. Rev. B

View full text Add to dashboard Cite

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals ͑vdW͒ interactions and other bonding. Here we present a first-principles density-functional theory ͑DFT͒ study of a layered oxide ͑V 2 O 5 ͒ bulk structure which shows charge voids in between the layers and we highlight the role of the vdW forces in building up material cohesion. The result of previous first-principles studies involving semilocal approximations to the exchangecorrelation functional in DFT gave results in good agreement with experiments for the two in-plane lattice parameters of the unit cell but overestimated the parameter for the stacking direction. To recover the third parameter we include the nonlocal ͑dispersive͒ vdW interactions through the vdW-DF method ͓M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 ͑2004͔͒ testing also various choices of exchange forms. We find that the transferable first-principles vdW-DF calculations stabilizes the bulk structure. The vdW-DF method gives results in fairly good agreement with experiments for all three lattice parameters.

show abstract

Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

Londero

Schröder

2010

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…Standard DFT (with GGA functionals) has been widely used for this purpose. An illustrative example is given in table 8 for the case of V 2 O 5 , which was investigated by Braithwaite et al (1999). The calculated discharge curve is compared with experiment: reasonable agreement is obtained, although there is a systematic underestimation of the cell voltage by approximately 0.5 V which had been observed by other workers (Ceder et al 1997).…”

Section: (Iii) Lithium Intercalation In Cathode Materialsmentioning

confidence: 56%

Advances in computational studies of energy materials

Catlow

Guo

Miskufova

et al. 2010

Phil. Trans. R. Soc. A.

Self Cite

128

145

View full text Add to dashboard Cite

We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen production and storage, energy storage and conversion, and light absorption and emission. In addition, we present new work on an Sn 2 TiO 4 photocatalyst containing an Sn(II) lone pair, new interatomic potential models for SrTiO 3 and GaN, an exploration of defects in the kesterite/stannite-structured solar cell absorber Cu 2 ZnSnS 4 , and report details of the incorporation of hydrogen into Ag 2 O and Cu 2 O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO 2 , mixed Ce x O y and Ce 2 O 3 ) and group 13 sesquioxides. We consider applications based on both interatomic potential and electronic structure methodologies; and we illustrate the increasingly quantitative and predictive nature of modelling in this field.

show abstract

“…During the cathodic scan, two peaks at 3.3 and 3.1 V vs. Li/Li + correspond to the phase transition from α-V 2 O 5 to ε-Li 0.5 V 2 O 5 , and then to δ-LiV 2 O 5 , respectively [29,30]. During the anodic scan, the peaks at 3.26 and 3.48 V are attributed to the Li + de-intercalation process, corresponding to the phase changes from δ-LiV 2 O 5 , to ε-Li 0.5 V 2 O 5 and then to α-V 2 O 5 , in reverse [31][32][33]. The large overlap of the CV curves indicates the good reversibility of the V 2 O 5 hollow microspheres.…”

Section: Resultsmentioning

confidence: 96%

Novel synthesis of V2O5 hollow microspheres for lithium ion batteries

et al. 2016

View full text Add to dashboard Cite

In this work, hollow structured V2O5 microspheres were fabricated from solid vanadium precursor microspheres which were prepared by microwave-assisted, solvothermal approach. In the annealing process, the spherical precursor microspheres can be converted into hollow microspheres, serving as a sacrificial template. The synthesis approach is quite different from the previously reported approaches for the preparation of hollow structured V2O5 microspheres. As cathode materials for lithium ion batteries, the hollow-structured V2O5 microspheres exhibit high capacity and good rate capability. The electrodes deliver specific discharge capacities of 132 and 113 mA h g −1 at the current densities of 1 C and 8 C, respectively.

show abstract

Lithium Intercalation into Vanadium Pentoxide: a Theoretical Study

Cited by 130 publications

References 36 publications

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

Advances in computational studies of energy materials

Novel synthesis of V2O5 hollow microspheres for lithium ion batteries

Contact Info

Product

Resources

About