A combined first-principles computational/experimental study on LiNi0.66Co0.17Mn0.17O2 as a potential layered cathode material

First-principles calculations are used to analyze the phase stability, formation energy, and Li intercalation potential for a series of layered cathode materials. The calculations show LiNi0.66Co0.17Mn0.17O2 as a promising cathode for lithium-ion batteries. The layer-structured LiNi0.66Co0.17Mn0.17O2 is prepared via wet chemical route, followed by annealing at 1123 K and characterized using powder X-ray diffraction, scanning electron microscopy, and X-ray photoelectron spectroscopy. The characterization techniques reveal single-phase LiNi0.66Co0.17Mn0.17O2 with highly ordered structure. Galvanostatic charge–discharge curves recorded at 1C show the discharge capacity of ca. 167 mAh g−1 and good cyclic performance for 25 cycles.

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► First-principles calculations are used to identify potential layered cathode.
► Theoretical calculations reveal LiNi0.66Co0.17Mn0.17O2 as a promising cathode.
► LiNi0.66Co0.17Mn0.17O2 is synthesized via wet chemical route and characterized.
► It exhibited a discharge capacity of 167 mAh g−1 and good capacity retention at 1C.