Experimental and theoretical studies of LiNi1/3Mn1/3M1/3O2 [M=Mo and Rh] for cathode material

First principle calculation using VASP in the frame work of LDA has been performed for cation substitution of 4d transition metals M (Mo and Rh) in LiNi1/3Mn1/3M1/3O2 in the α-NaFeO2 structure. The intercalation potentials and relative formation energies of the fully lithiated LiNi1/3Mn1/3M1/3O2, fully delithiated Ni1/3Mn1/3M1/3O2, and the intermediate phases Li1/3Ni1/3Mn1/3M1/3O2 and Li2/3Ni1/3Mn1/3M1/3O2 were computed by employing a generalized alloy theory. A minute substitution of cationic Mo in LiNiMnO2 was experimentally investigated to examine the effect of the Mo substitution on the electrochemical properties. Li [Ni0.5+xMn0.5-2xMox]O2 (x=0.02) were synthesized by sol-gel method as positive cathode material for Li ion microbatteries. X-ray diffraction pattern of the powder material suggests the formation of the compound in α-NaFeO2 layered structure. CV data indicates no other electrochemical active phase in the voltage range under study.