Citation: Mianying Huang, Zhiguang Xu, Xiaoming Lin. Mechanistic analysis of Co2VO4/X (X = Ni, C) heterostructures as anode materials of lithium-ion batteries[J]. Chinese Journal of Structural Chemistry, ;2024, 43(7): 100309. doi: 10.1016/j.cjsc.2024.100309 shu

Mechanistic analysis of Co2VO4/X (X = Ni, C) heterostructures as anode materials of lithium-ion batteries

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.
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