Work

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

Year: 2025

Type: article

Abstract: 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 .

Source: Materials Chemistry and Physics

DOI: 10.1016/j.matchemphys.2025.130796