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锂离子电池电极材料的第一性原理研究进展

First principles calculations for electrode materials in lithium ion batteries

  • 摘要: 文章综述了第一性原理计算在锂离子电池电极材料模拟与设计方面的研究进展.电极材料的研究包括电极材料的电子结构和电子导电性的研究,嵌锂电位、锂离子输运特性、嵌锂过程中局部结构弛豫与相变以及材料表面特性研究等方面,第一性原理计算在上述诸方面的研究都取得了一定的进展.这些理论上的研究成果,可以帮助人们加深对材料性能与机理的理解,同时对材料的设计也具有指导意义.

     

    Abstract: First principles calculations in the simulation and design of electrode materials for lithium ion batteries are reviewed. With these computational methods, progress has been achieved in various problems such as electronic structure and electrical conductivity, lithium ionic diffusion, intercalation potential, local atomic relaxation and phase transition during charge/discharge processes, surface properties of electrode materials, and so on. These theoretical results are helpful to our understanding of the material properties, and give guidance to experimental design.

     

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