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First-Principles Theory of Cation and Intercalation Ordering in LixCoO2

Published online by Cambridge University Press:  10 February 2011

C. Wolverton  and
Alex Zunger
C. Wolverton
Affiliation:
National Renewable Energy Laboratory, Golden, CO 80401
Alex Zunger
Affiliation:
National Renewable Energy Laboratory, Golden, CO 80401
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Abstract

Several types of cation- and vacancy-ordering exist in the LixCoO2 battery material. The ordering patterns are of interest due to the fact that they can control the voltage in rechargeable Li batteries. We present a first-principles total energy theory which can predict both cation-and vacancy-ordering patterns at both zero and finite temperatures. Also, by calculating the energetics of the Li intercalation reaction, this theory can provide first-principles predictions of battery voltages of Lix;CoO2/Li cells. Our calculations allow us to search the entire configurational space to predict the lowest-energy ground state structures, search for large voltage cathodes, explore metastable low-energy states, and extend our calculations to finite temperatures, thereby searching for order-disorder transitions and states of partial disorder.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 496: Symposium Y – Materials For Electrochemical Energy Storage & Conversion II… , 1997 , 77
Copyright
Copyright © Materials Research Society 1998

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References

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