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Application Of First Principles Calculations In Anode Materials For Lithium Ion Batteries, Tian-Ran Zhang, Dai-Xin Li, Si-Qi Yang, Zhan-Liang Tao, Jun Chen

Journal of Electrochemistry

First principles calculations play an important role in the study and development of new materials for lithium batteries. In this paper, we review the application of first principles calculations in the design of anode materials, including the modeling of the interaction of lithium in the anode materials, capacity, voltage, electrochemical reaction process, diffusion, rate capability, the relationship between the structure and properties, and the experimental phenomena interpreting. Based on the discussions, we emphasize on the importance of first principles calculations and demonstrate their requirement for further development.