Application of first principles calculations to the design ofrechargeable Li batteries

Date

1997-05-01

Author

Ceder, Gerbrand
Aydınol, Mehmet Kadri
Kohan, Adrian

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Rechargeable Li batteries consist of an anode, electrolyte, and cathode. The cathode is typically an oxide that intercalates Li al very low chemical potential ensuring a large open-cell voltage for the battery. We show how first-principles pseudopotential calculations can be used to predict the intercalation voltage for these materials. By means of a series of computational experiments on virtual structures, we identify the parameters that are important in determining the intercalation voltage of a compound. We found that Li intercalation causes significant electron transfer to the oxygen ions in the structure. Results are presented for LiTiO2, LiVO2, LiMnO2, LiCoO2, LiNiO2, and LiZnO2.

Subject Keywords

Total-energy calculations, 1st-principles calculation, Systems

URI

https://hdl.handle.net/11511/42215

Journal

Computational Materials Science

DOI

https://doi.org/10.1016/s0927-0256(97)00029-3

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

G. Ceder, M. K. Aydınol, and A. Kohan, “Application of first principles calculations to the design ofrechargeable Li batteries,” Computational Materials Science, pp. 161–169, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42215.