LiNi0.66Co0.17Mn0.17O2 as a Potential Layered Cathode Material for Li-Ion Batteries

The introduction of LiNi 1/3 Co 1/3 Mn 1/3 O 2 as a promising candidate for cathode materials has attracted significant interest, because the combination of nickel, manganese, and cobalt can provide a number of advantages compared with LiCoO 2 . 1 The study of new cathode materials, which combine Ni, Co, and Mn by first-principles calculations, 2 can be the key to identify better combination than the extant LiNi 1/3 Co 1/3 Mn 1/3 O 2 . 3n the present study, first-principles calculations were performed to identify a potential layered cathode material with high discharge capacity.The computationally identified material is synthesized and its electrochemical properties examined.