Transition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization

Lithium-ion batteries (LIBs) are promising devices for high capacity, rechargeable electrical energy storage; however, LIBs are currently limited by the low specific capacity of the cathode compared to the anode. In previous work, our group demonstrated the viability of a novel cathode material, Li8ZrO6 (LZO), through computational and experimental results. Here we report a general synthesis for transition-metal-doped LZO, and we study the effects of doping on electrochemical delithiation and relithiation. A synthesis using transition-metal (M) doped ZrO2 nanoparticle/carbon black composites as precursors produces doped M-LZO with grain sizes between 35 and 67 nm. The materials were tested as electrode materials. Specific capacities of the doped materials depend on the transition metal and on the Li:Zr ratio used in the synthesis, but they are generally higher than in similarly prepared undoped LZO. In this set of cathode materials, Fe3+-doped LZO/C composites showed the highest specific capacities, with ...

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