期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 39, 页码 21114-21118出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01640h
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资金
- EPSRC [EP/H019596/1]
- Materials Chemistry consortium [EP/L000202/1]
- Engineering and Physical Sciences Research Council [EP/H019596/1, EP/L000202/1] Funding Source: researchfish
- EPSRC [EP/L000202/1, EP/H019596/1] Funding Source: UKRI
Layered Li1+xV1-xO2 has attracted recent interest as a potential low voltage and high energy density anode material for lithium-ion batteries. A greater understanding of the lithium-ion transport mechanisms is important in optimising such oxide anodes. Here, stoichiometric LiVO2 and Li-rich Li1.07V0.93O2 are investigated using atomistic modelling techniques. Lithium-ion migration is not found in LiVO2, which has also previously shown to be resistant to lithium intercalation. Molecular dynamics simulations of lithiated non-stoichiometric Li1.07+yV0.93O2 suggest cooperative interstitial Li+ diffusion with favourable migration barriers and diffusion coefficients (D-Li), which are facilitated by the presence of lithium in the transition metal layers; such transport behaviour is important for high rate performance as a battery anode.
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