Cu/Co Co-Doped ZnMoO ₄ /Ni(OH) ₂ : Structure–Electronics Synergistically Optimized High-Efficiency Lithium Storage Material

after 200 long-term cycles. Additionally, it demonstrated an enhanced rate capability and faster reaction kinetics. Density functional theory (DFT) calculations confirm that Cu/Co codoping reduces the material's band gap by introducing impurity energy levels, increases the electronic density of states (DOS) near the Fermi level, and optimizes lithium-ion adsorption energy (-1.13 to -1.83 eV) and migration pathways, lowering the migration energy barrier to 0.76 eV (significantly lower than the 0.98-1.16 eV range for single-doped samples). The enhanced electrochemical performance of the codoped sample stems from the synergistic effect of morphology regulation, electronic structure optimization, and ion transport acceleration. This study presented an effective codoping strategy for optimizing the performance of transition metal oxide-based anode materials, offering significant theoretical and practical implications.