Electronic structure and electrochemical properties of Li/Na-adsorbed ZnCo2O4 for Li- and sodium-ion batteries

First-principle calculations are used to analyze the electronic structure and electrochemical properties of Li/Na-adsorbed ZnCo 2 O 4 for Li- and Na-ion batteries. Li/Na adsorption increases its electrical conductivity at lower concentrations, resulting in rapid charge transfer and robust adsorption. We shaped a compact ZnCo 2 O 4 hybrid structure in ZnCo 2 O 4 micro/nanospheres that makes use of the multifunctional bridge provided by the hierarchical mesoporous nature. In addition to bridging the ZnCo 2 O 4 nanoparticles , the hierarchical mesoporous structure serves as an efficient electron conduction bridge by facilitating rapid electron transportation and anchoring the micro- and nanospheres to reduce severe volume fluctuations. The rapid ion transfer during lithiation/delithiation and sodiation/desodiation processes is demonstrated by the low diffusion barriers of 0.35 eV for Li and 0.29 eV for Na in ZnCo 2 O 4 . These promising results suggest that ZnCo 2 O 4 could serve as an effective host material for both LIBs and SIBs . ZnCo 2 O 4 hybrid structures are the promising electrodes materials, which deliberately reduced the energy barrier during discharging and charging and may enhanced the electrochemical performance for both SIBs and LIBs. The low energy barriers exhibit rapid charging and discharging processes, implying higher intrinsic conductivity of ZnCo 2 O 4 during sodiation/desodiation and lithiation/delithiation. • Li/Na adsorption boosts ZnCo₂O₄ conductivity, enabling high-energy anodes for next-gen sodium-ion batteries. • Mesoporous ZnCo₂O₄ enables fast electron transport and volume stability. • Low Li/Na diffusion barriers (0.35/0.29 eV) support efficient ion transfer.