Cu/Co Co-Doped ZnMoO₄/Ni(OH)₂: Structure-Electronics Synergistically Optimized High-Efficiency Lithium Storage...

This study employed a straightforward method to synthesize Cu-doped, Co-doped, and Cu/Co codoped ZnMoO₄/Ni(OH)₂ composite materials, systematically exploring the impact of doping types on their microstructure, electronic properties, and electrochemical performance. Structural analyses revealed that the Cu/Co codoped sample exhibits a 3D interconnected porous morphology with minimal particle agglomeration and markedly enhanced lattice regularity compared to single-doped counterparts. Its elemental distribution is more uniform, achieving atomic-level synergistic dispersion. Electrochemical tests revealed that the codoped sample delivers superior lithium storage performance: its initial discharge capacity at a current density of 0.1 A·g^-1 significantly surpasses that of single-doped systems, and it retains a specific capacity close to 1000 mAh·g^-1 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.