摘要: In summary, we synthesized Co2VO4/Ni and Co2VO4/C with heterogeneous structures and evaluated their performance as anode materials for lithium-ion batteries. Using first-principles DFT calculations, we examined the impact of metallic nickel and non-metallic carbon on the crystal structure, migration barrier, adsorption energy, and electronic properties of Co2VO4/X (X = Ni, C). Our results indicated that Co2VO4/Ni exhibited higher active electron density, leading to enhanced lithium-ion diffusion and superior rate performance. Conversely, Co2VO4/C demonstrated superior adsorption performance and greater stability for lithium ions, resulting in enhanced cycling performance. However, the limited capacity of carbon materials restricted the overall capacity of Co2VO4/C. Therefore, the metal heterostructure exhibited a higher reversible capacity. This study provides fundamental insights into the influence of these heterostructures on the lithium-ion intercalation mechanism, contributing to the design and development of improved anode materials for lithium-ion batteries.