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Effect of Chemistry and Structure on Voltage of Li Intercalation Oxides

Published online by Cambridge University Press:  15 February 2011

M. K. Aydinol ,
G. Ceder  and
A. F. Kohan
M. K. Aydinol
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, Cambridge, MA 02139
G. Ceder
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, Cambridge, MA 02139
A. F. Kohan
Affiliation:
Massachusetts Institute of Technology, Department of Materials Science and Engineering, Cambridge, MA 02139
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Abstract

With the aid of today's powerful computers, quantum mechanical methods are becoming accurate enough to determine the properties of materials before going into laborious and expensive synthesis processes. These “computer experiments” do not require any input other than the atomic numbers of the constituent species. In addition, they allow full control over the “experimental” parameters. In this way the effect of any parameter on the materials properties can be investigated, which is usually not possible in traditional experiments.

We used the ab initio pseudopotential method to study the effects of chemistry and structure on the voltage obtained from intercalating Li ions into transition metal oxides. The effect of transition metal and anion chemistry was systematically studied by changing M in LiMO2, (M=Ti, V, Mn, Co, Ni, Cu and Zn) and X in LiCoX2 (X=Se, S and O), keeping the structure fixed at α-NaFeO2 layered structure. In addition, the effect of structure was studied by performing computer experiments on LiCoO2 and LiMnO2 in α-NaFeO2, LiScO2 and Al2MgO4(spinel) structures.

The computed voltages are in good agreement with experimental values. We found that, the electronic band structure and the extent of charge transfer between Li and O ions is correlated to the output voltage. We will explain how the output voltage is affected by the chemistry of the transition metal.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 233
Copyright
Copyright © Materials Research Society 1997

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References

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