锂离子电池正极材料的第一性原理研究进展

锂离子电池的发展主要依赖于电极材料的突破，解决现有电极材料存在的问题和预测新型未知材料是提高锂离子电池性能的关键，而第一性原理计算的出现能够较好的满足这一需求。本文介绍了第一性原理计算在锂离子电池正极材料研究方面的原理和应用，并对该原理在正极材料的平均嵌锂电压计算，嵌/脱锂机理、结构稳定性研究及新材料预测等方面的应用进行了详细论述，并指出了这一理论计算工具在电池材料设计过程中的重要性和局限性。

Progress on First Principle Calculations of Cathode in Li-Ion Batteries

The breakthrough of electrode materials dominates the developments of Li-ion batteries. It is the key technology for lithium ion batteries to resolve the problems for the present electrode materials and predict the novel ones, which can be realized by the first principle calculations. This paper introduces the principle and applications of first principle calculations in the cathode materials for Li-ion batteries, including average lithium intercalation voltage, intercalation/extraction mechanism, structure stabilization and the prediction of novel cathode. Moreover, the significances and the limitations of first principle calculations are also discussed for the design of electrode materials in Li-ion batteries.