Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China.
Phys Chem Chem Phys. 2013 Jun 14;15(22):8705-9. doi: 10.1039/c3cp51167g. Epub 2013 May 2.
Using first principles calculations based on density functional theory, the adsorption and diffusion properties of Li and Mg atoms on single-layered and bulk V2O5 are investigated. The simulation results show that the diffusion barrier of Li on the single-layered V2O5 is decreased compared with that of the bulk V2O5, which indicates that the Li mobility can be significantly enhanced on the single-layered V2O5. The increased binding energies of Li to single-layered V2O5 make them more attractive for promising cathode materials. Although the diffusion barrier of Mg on the single-layered V2O5 does not decrease, the binding energies of Mg to single-layered V2O5 is increased compared with that of bulk V2O5, thus the single-layered V2O5 is an attractive cathode material for rechargeable ion batteries.
基于密度泛函理论的第一性原理计算，研究了 Li 和 Mg 原子在单层和体相 V2O5 上的吸附和扩散性质。模拟结果表明，Li 在单层 V2O5 上的扩散势垒低于体相 V2O5，这表明 Li 在单层 V2O5 上的迁移率可以显著提高。Li 与单层 V2O5 的结合能增加，使得它们更适合作为有前途的阴极材料。尽管 Mg 在单层 V2O5 上的扩散势垒没有降低，但 Mg 与单层 V2O5 的结合能高于体相 V2O5，因此单层 V2O5 是一种有吸引力的可充电离子电池阴极材料。
