Synthesis of layered-layered 0.5Li2MnO3·0.5LiCoO2 nanocomposite electrode materials by the mechanochemical process and first principles study

Li 2 MnO 3 -stabilized LiCoO 2 electrode materials were synthesized using the method of mechanochemical process. Li 2 MnO 3 was prepared and the mechanochemical process was carried out with LiCoO 2 , which yielded the layered-layered integrated structure nanocomposites. X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, and high-resolution transmission electron microscopy studies confirmed the structural integration of 0.5Li 2 MnO 3 ·0.5LiCoO 2 electrode materials. We also performed the high temperature heat treatment, where our 0.5Li 2 MnO 3 ·0.5LiCoO 2 electrode materials showed improvement in the discharge capacity (∼180 mA h g −1 ) with good cycleability. To obtain a physical insight into the performance of the nanocomposite structure, we carried out first principles calculations to obtain activation energy barriers of Li + de-/intercalation, which suggested that utilizing both Li 2 MnO 3 and LiCoO 2 components can enhance the Li + diffusion for the layered-layered integrated structure. Li 2 MnO 3 -stabilized LiCoO 2 electrode materials were synthesized using the method of mechanochemical process. First principles calculations were carried out to further obtain the physical insight of the layered-layered system.