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Corresponding Author

Jun CHEN(chenabc@nankai.edu.cn)

Abstract

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.

Graphical Abstract

Keywords

first principles calculations, lithium ion batteries, anode materials

Publication Date

2012-06-28

Online Available Date

2011-12-29

Revised Date

2011-12-05

Received Date

2011-11-17

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