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

Ceder G., Chiang Y., Sadoway D., AYDINOL M. K., Jang Y., Huang B.

NATURE, vol.392, no.6677, pp.694-696, 1998 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 392 Issue: 6677
  • Publication Date: 1998
  • Doi Number: 10.1038/33647
  • Journal Name: NATURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.694-696
  • Middle East Technical University Affiliated: Yes


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.