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Oxygen Deficiency and Defect Chemistry in Delithiated Spinel LiNi 0.5 Mn 1.5 O 4 Cathodes for Li‐Ion Batteries
Author(s) -
Wang Zhiguo,
Su Qiulei,
Deng Huiqiu,
Fu Yongqing
Publication year - 2015
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.201500059
Subject(s) - spinel , oxygen , octahedron , cathode , ion , inorganic chemistry , chemistry , transition metal , oxygen deficiency , materials science , catalysis , metallurgy , biochemistry , organic chemistry
In this work, we investigated the effect of oxygen deficiency on defect chemistry in delithiated spinel LiNi 0.5 Mn 1.5 O 4 cathodes by using first principles density functional calculations. Results show that the oxygen deficiency assists the migration of Ni and Mn ions from octahedral sites to tetrahedral ones, and the migration assists the formation of oxygen vacancies. These results shed light on the atomic‐level structural changes of the delithiated spinel LiNi 0.5 Mn 1.5 O 4 , in which transition‐metal ions migrate from octahedral sites to tetrahedral ones, accompanied by oxygen release upon heating. Oxygen deficiency plays key roles in oxygen release in the LiNi 0.5 Mn 1.5 O 4 cathodes.