Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO 2

Mechanism of Li diffusion at the LiCoO 2 (101̅4) surface and in bulk LiCoO 2 is studied using density functional theory calculations. We find that there is almost no barrier for the diffusion of Li between the two topmost surface layers. The results show that Li intercalation occurs by the diffusion...

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Published in:Physical chemistry chemical physics : PCCP 2015, Vol.17 (35), p.22917-22922
Main Authors: Moradabadi, Ashkan, Kaghazchi, Payam
Format: Article
Language:English
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Summary:Mechanism of Li diffusion at the LiCoO 2 (101̅4) surface and in bulk LiCoO 2 is studied using density functional theory calculations. We find that there is almost no barrier for the diffusion of Li between the two topmost surface layers. The results show that Li intercalation occurs by the diffusion of Li ions from the first layer to the divacancy of Li sites created by removal of two neighboring Li ions in the first and second layer. However, Li deintercalation occurs by the diffusion of Li ions from the second layer to the missing row of topmost Li sites. The energy barrier for the process of intercalation/deintercalation of Li between the second and third surface layers is also lower than that in the bulk. This finding indicates that nanosized LiCoO 2 with a large surface area/volume ratio is a promising cathode material for fast charging/discharging Li-ion batteries.
ISSN:1463-9076
1463-9084
DOI:10.1039/C5CP02246K