Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: Experimental and first-principles study

Abstract Ni-rich transition metal-based oxide materials have excellent electrochemical properties that make their specific discharge capacity and voltages suitable as cathodes in Li-ion batteries. This current investigation uses solid-state synthesis to create a variety of Ni-rich metal oxide cathode materials, including vanadium (V) and zinc (Zn) co-doped LiNiO2. XRD analysis demonstrates that the synthesized materials exhibit a stable hexagonal structure with an R3m space group. Scanning electron micrographs (SEM) reveal the production of well-shaped particles with different doping concentrations, while Energy Dispersive Spectroscopy (EDS) mapping validates the presence of Ni, V, Zn, and O with the correct compositions. Selected area electron diffraction (SEAD) and transmission electron microscopy (TEM) confirm that the synthesized polycrystalline LiNi0.80Zn0.06V0.14O2 cathode material has crystals organized in a hexagonal phase. Structural properties are calculated by Wien2K code forms the hexagonal supercell structure using density functional theory (DFT). The spin-polarised electronic band structures and density of states (DOS) are calculated for all given compounds showing the ferromagnetic nature. The theoretical discharge capacity and intercalation voltages are determined by adding up the total energies of the optimized compounds. Theoretical calculations and experimental results both examined Ni-rich co-doped Zn and V transition metal oxides as potential materials for fabricating coin cells in next-generation batteries.