Identification of cathode materials for lithium batteries guided by first-principles calculations

Date

1998-04-16

Author

Ceder, Gerbrand
Chiang, YetMing
Sadoway, Donald
Aydınol, Mehmet Kadri
Jang, YI
Huang, Biying

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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Lithium batteries have the highest energy density of all rechargeable batteries and are favoured in applications where low weight or small volume are desired - for example, laptop computers, cellular telephones and electric vehicles(1). One of the limitations of present commercial lithium batteries is the high cost of the LiCoO2 cathode material. Searches for a replacement material that, Like LiCoO2, intercalates lithium ions reversibly have covered most of the known lithium/transition-metal oxides, but the number of possible mixtures of these(2-5) is almost limitless, making an empirical search labourious and expensive. Here we show that first-principles calculations can instead direct the search for possible cathode materials. Through such calculations we identify a large class of new candidate materials in which non-transition metals are substituted for transition metals. The replacement with non-transition metals is driven by the realization that oxygen, rather than transition-metal ions, function as the electron acceptor upon insertion of Li. For one such material, Li(Co,Al)O-2, we predict and verify experimentally that aluminium substitution raises the cell voltage while decreasing both the density of the material and its cost.

Subject Keywords

Cells

URI

https://hdl.handle.net/11511/37447

Journal

NATURE

DOI

https://doi.org/10.1038/33647

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

G. Ceder, Y. Chiang, D. Sadoway, M. K. Aydınol, Y. Jang, and B. Huang, “Identification of cathode materials for lithium batteries guided by first-principles calculations,” NATURE, pp. 694–696, 1998, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/37447.