Spontaneous formation of crystalline lithium molybdate from solid reagents at room temperature

Yip, Thomas W. S.; Cussen, Edmund J.; Wilson, Claire

doi:10.1039/b908266b

Cited by 18 publications

(20 citation statements)

References 39 publications

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“…The same applies to the silicates LiBSi 2 O 6 [190], L 2 Si 3 O 7 [191], LiYSiO 4 , Li 3 AlSiO 5 [192], and Li 2 Si 2 O 5 [193], and the tellurates Li 3 TeO 3 [194], Li 4 TeO 5 [195], and Li 6 TeO 6 [196], Also the tantalate Li 6 Sr 3 Ta 2 O 11 [197], studied for its photoluminescence, is a poor ionic conductor, as is the La-doped carbonate LiLaC 2 O 3 [198], or the K-doped aluminate Li 4 KAlO 4 [199]. The zincates, molybdates and arsenates we classify as nondiffusive are: Li 2 MoO 4 [200], LiZnAsO 4 [201], Li 3 AlMo 2 As 2 O 14 [202], LiKZnO 2 [203], Li 6 ZnO 4 [204].…”

Section: Non-diffusive Structuresmentioning

confidence: 99%

High-throughput computational screening for solid-state Li-ion conductors

Kahle

Marcolongo

Marzari

2020

Energy Environ. Sci.

118

106

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We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ∼1400 unique Licontaining materials, of which ∼900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ∼130 most promising candidates are studied with full first-principles molecular dynamics, first at high temperature and then more extensively for the 78 most promising candidates. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.of superionic conductors is the recent discovery of Li-argyrodites [22], with the general formula Li 7 PS 5 X (X=Cl, Br, I) or Li 7 PS 6 (sulphur can be replaced with oxygen, but this reduces the ionic conductivity [23]). Third, Li-containing NASICONs (sodium superionic conductors) are phosphates with the structural formula Li 1+6x X 4+2−x Y 3+x (PO

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Section: Non-diffusive Structuresmentioning

confidence: 99%

High-throughput computational screening for solid-state Li-ion conductors

Kahle

Marcolongo

Marzari

2020

Energy Environ. Sci.

118

106

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“…Alternatively, it was recently reported that the generation of oxygen vacancies ( V O ) can induce partial reduction of Ti sites in the LTO lattice on thermal treatment in a reducing atmosphere. The reaction can be described using Kroger-Vink notation as (k = 0, 1, 2)11. This resulted in enhanced rate capability due to the marked increase in electronic conductivity121314.…”

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confidence: 99%

Stabilization of Oxygen-deficient Structure for Conducting Li4Ti5O12-δ by Molybdenum Doping in a Reducing Atmosphere

Song

Jeong

Moon

et al. 2014

Sci Rep

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Li4Ti5O12 (LTO) is recognized as being one of the most promising anode materials for high power Li ion batteries; however, its insulating nature is a major drawback. In recent years, a simple thermal treatment carried out in a reducing atmosphere has been shown to generate oxygen vacancies (VO) for increasing the electronic conductivity of this material. Such structural defects, however, lead to re-oxidization over time, causing serious deterioration in anode performance. Herein, we report a unique approach to increasing the electronic conductivity with simultaneous improvement in structural stability. Doping of LTO with Mo in a reducing atmosphere resulted in extra charges at Ti sites caused by charge compensation by the homogeneously distributed Mo6+ ions, being delocalized over the entire lattice, with fewer oxygen vacancies (VO) generated. Using this simple method, a marked increase in electronic conductivity was achieved, in addition to an extremely high rate capability, with no performance deterioration over time.

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“…29 In a first step, we have considered several crystallographic planes of Li which each MoO 4 unit has eight LiO 4 neighbours connected via trigonally-coordinated oxygen ions. 27,30 Given the threefold symmetry of Li 2 MoO 4 with respect to the c-axis, we further suggest that the side facets of the nanorods are terminated in a similar fashion as the interface plane, resulting in a triangular cross-section (Fig. 5a).…”

Section: Discussionmentioning

confidence: 83%

Lithium-molybdate nanostructures grown on the Mo(001) surface

2013

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Ordered Lisingle bondMo mixed-oxide films of different compositions have been grown on a Mo(001) surface and analysed by means of scanning tunnelling microscopy, low-energy-electron-diffraction and cathodoluminescence spectroscopy. Starting from a disordered Li_xO ad-layer grown at room temperature, a scheelite-type Li₂MoO₄ phase develops on the Mo surface after annealing to 700 K. The building blocks of this structure are regular nanorods of approximately 30 nm length, which exhibit strong light emission in the green spectral range upon electron injection. Further annealing induces a restructuring of the film that evolves into various mixed-oxide phases of decreasing Li content. The Li fully desorbs from the surface above 1000 K, leaving behind a nano-crystalline Mo-oxide. Our approach demonstrates that ternary Lisingle bondMo oxides of high structural quality can be grown as thin films, making them accessible to conventional surface science techniques without charging problems

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Spontaneous formation of crystalline lithium molybdate from solid reagents at room temperature

Cited by 18 publications

References 39 publications

High-throughput computational screening for solid-state Li-ion conductors

High-throughput computational screening for solid-state Li-ion conductors

Stabilization of Oxygen-deficient Structure for Conducting Li4Ti5O12-δ by Molybdenum Doping in a Reducing Atmosphere

Lithium-molybdate nanostructures grown on the Mo(001) surface

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