Lithiation of InSb and Cu2Sb : A Theoretical Investigation
S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl
Abstract
In this work the mechanism of Li insertion/intercalation in the anode materials InSb and Cu2Sb is investigated by means of the first principles total energy calculations. The total charge densities for the lithiated products of the two compounds are presented. Based on these results the change in the bonding character on lithiation is discussed. Further, the isomer shift for InSb and Cu2Sb and there various lithiated products is reported. The average insertion/intercalation voltage and volume expansion for transitions from InSb to Li2InSb and Cu2Sb to Li2CuSb are calculated and found to be in good agreement with the experimental values. These findings help to resolve the controversy regarding the lithiation mechanism in InSb.
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