4.8 Article

First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

Journal

ADVANCED MATERIALS
Volume 25, Issue 4, Pages 618-622

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201202805

Keywords

lithium-ion batteries; lithium cobaltite; scanning transmission electron microscopy; twin boundaries; first-principles calculations

Funding

  1. Japan Society for the Promotion of Science (JSPS)
  2. Grants-in-Aid for Scientific Research [19053003] Funding Source: KAKEN

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Results of theoretical calculations are reported, examining the effect of a coherent twin boundary on the electrical properties of LiCoO2. This study suggests that internal interfaces in LiCoO2 strongly affect the battery voltage, battery capacity, and power density of this material, which is of particular concern if it is used in all-solid-state Li-ion batteries.

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