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Web of Proceedings - Francis Academic Press
Web of Proceedings - Francis Academic Press

The First Principle Study of LixCoO2 at High Voltage

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DOI: 10.25236/iccemm.2021.025


Lili Wang, Ye Liu

Corresponding Author

Lili Wang


This is an important research direction to further increase the capacity of LiCoO2, a mature electrode material for lithium-ion batteries. By using the first principle method based on the density function theory, the properties of electronic structure and crystal structure of LixCoO2 (x = 0.75) are studied. Structure provides the foundation. The calculation shows that the CO in LiCoO2 material exists in the form of common valence + trivalence. When a small amount of lithium is removed, a small part of CO 3 + will change from + 3 to + 4 because of the further loss of electrons. The valence of CO32- re increases with the depth of lithium removal (x = 0.75), but some of the o-2p orbitals lose electrons, resulting in two oxygen ions Oand O2, O2 ions accounting for 1/3, O2 ions accounting for 2/3. There are obvious differences in the binding length between CO and different oxygen ions. Compared with CO32-, CO42-and oxygen ions will accumulate a lot of electrons, and their interaction force is stronger than that of CO32- and oxygen ions.


LixCoO2; Electronic Structure; First Principle Calculation