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The Atomic and Electronic Structure Changes Upon Delithiation of LiCoO2: From First Principles Calculations

The physical origin of the degradation on the cycling performance of LiCoO2 upon deep lithium extraction is studied from first principles calculations. Results show that the structural stability is strongly associated with the electronic structures of Co-3d, which is very flexible and can be exhibit...

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Main Authors: F. Xiong, H.J. Yan, Y. Chen, B. Xu, J.X. Le, C.Y. Ouyang
Format: Artigo
Language:Inglês
Published: Elsevier 2012-10-01
Series:International Journal of Electrochemical Science
Subjects:
Lithium ion batteries
High voltage charging
Structural stability
LixCoO2
Electronic structure
Online Access:http://www.sciencedirect.com/science/article/pii/S1452398123162055
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