Panchmatia Pooja M, Armstrong A Robert, Bruce Peter G, Islam M Saiful
Department of Chemistry, University of Bath, Bath BA2 7AY, UK.
Phys Chem Chem Phys. 2014 Oct 21;16(39):21114-8. doi: 10.1039/c4cp01640h. Epub 2014 Jul 10.
Layered Li(1+x)V(1-x)O2 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 Li(1.07+y)V0.93O2 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.
层状Li(1+x)V(1-x)O2作为一种潜在的用于锂离子电池的低电压、高能量密度负极材料，最近引起了人们的关注。深入了解锂离子传输机制对于优化此类氧化物负极至关重要。在此，使用原子模拟技术对化学计量比的LiVO2和富锂的Li1.07V0.93O2进行了研究。在LiVO2中未发现锂离子迁移，LiVO2此前也已证明对锂嵌入具有抗性。锂化非化学计量比Li(1.07+y)V0.93O2的分子动力学模拟表明，间隙Li(+)协同扩散具有有利的迁移势垒和扩散系数（D(Li)），过渡金属层中锂的存在促进了这种扩散；这种传输行为对于作为电池负极的高倍率性能很重要。
