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Li‐Ion Batteries: Oxygen Vacancies and Ordering of d‐levels Control Voltage Suppression in Oxide Cathodes: the Case of Spinel LiNi 0.5 Mn 1.5 O 4‐ δ (Adv. Funct. Mater. 44/2013)
Author(s) -
Sushko Peter V.,
Rosso Kevin M.,
Zhang JiGuang,
Liu Jun,
Sushko Maria L.
Publication year - 2013
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.201370224
Subject(s) - spinel , materials science , cathode , oxide , transition metal , oxygen , electrochemistry , ion , ab initio , metal , chemical physics , inorganic chemistry , chemistry , electrode , metallurgy , catalysis , biochemistry , organic chemistry , physics , quantum mechanics
A microscopic model for voltage suppression in complex transition metal oxides is proposed by M. L. Sushko and co‐workers based on careful analysis of the electronic structure and electrostatic potential in one of the most promising cathode materials—LiNi 0.5 Mn 1.5 O 4 —as a case study. On page 5530 , ab initio simulations reveal that the electrochemical performance of LiNi 0.5 Mn 1.5 O 4 and similar transition metal oxides can be finely tuned by controlling the concentration of oxygen vacancies.