Mechanistic analysis of Co2VO4/X (X = Ni, C) heterostructures as anode materials of lithium-ion batteries 2024.100309-Chinese Journal of Structural Chemistry

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Jiayuan Liang, Xin Mi, Songhao Guo, Hui Luo, Kejun Bu, Tonghuan Fu, Menglin Duan, Yang Wang, Qingyang Hu, Rengen Xiong, Peng Qin*, Fuqiang Huang, Xujie Lü*

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

Mianying Huang, Zhiguang Xu*, Xiaoming Lin*

Cite this article: Chin. J. Struct. Chem., 2024, 43: 100309. DOI: 10.1016/j.cjsc.2024.100309

Publication date: July 15, 2024

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ABSTRACT

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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