DISCOVERING THE POTENTIAL OF NiO: A FIRST-PRINCIPLES DFT STUDY ON ANODE PROPERTIES FOR LITHIUM-ION BATTERIES

Transition metal oxides such as nickel oxide (NiO) are receiving significant research attention as potential anode materials for lithium-ion batteries (LIBs). The structural and electronic properties of NiO are calculated using density functional theory (DFT) method. The computed lattice parameters are in close agreement with experimental values, showing the precision of the GGA-PBEsol functional compared to LDA and GGA-PBE functionals. The indirect band gap of NiO calculated using GGA-PBEsol+U with U = 8 eV is approximately 3.84 eV, matching well with experimental values ranging from 3.60 to 4.47 eV. The density of states (DOS) analysis reveals hybridization between O 2p and Ni 3d orbitals, suggesting improved lithium-ion diffusion pathways. The bond population analysis indicates weak ionic bonding with a value of 0.32 to 0.50, leading to mechanical stability during lithium intercalation. These findings show the usefulness of NiO as an anode material in LIBs. However, the poor electronic conductivity of NiO remains a limitation, which could be solved through strategies such as compositing with conductive materials or doping. Future research should focus on optimizing these strategies to further enhance the electrochemical performance of NiO-based anodes.