The majority of previous studies on cobalt vanadate heterostructure electrodes have primarily focused on exploring the electrochemical mechanism of (de)lithiation/lithiation from experimental perspectives, with a limited investigation into the underlying mechanisms using theoretical calculations. In this study, we successfully synthesized CoVO/X (X = Ni, C) compounds to enhance the electrochemical performance of lithium-ion batteries. We present a comprehensive density functional theory (DFT) investigation to elucidate the influence of heterostructures in CoVO/X (X = Ni, C) on the structural characteristics, migration potential energy, and adsorption behavior during lithium-ion intercalation. Our findings demonstrate that CoVO/Ni exhibited higher active electron density, leading to enhanced lithium-ion diffusion and superior rate performance. Moreover, CoVO/C demonstrates superior adsorption performance and a more stable structure for lithium ions, resulting in enhanced cycling performance. In conclusion, this investigation offers valuable insights into the mechanism of the CoVO heterostructure as a promising lithium-ion anode material. It elucidates the profound impact of the heterostructure on facilitating lithium-ion storage and migration processes, thereby enhancing the overall performance of lithium-ion batteries.

中文翻译：

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Co2VO4/X(X=Ni,C)异质结构作为锂离子电池负极材料的机理分析

以往对钒酸钴异质结构电极的研究主要集中在从实验角度探索（脱）锂化/锂化的电化学机制，而利用理论计算对潜在机制的研究有限。在这项研究中，我们成功合成了CoVO/X（X = Ni，C）化合物来增强锂离子电池的电化学性能。我们提出了全面的密度泛函理论 (DFT) 研究，以阐明 CoVO/X (X = Ni, C) 中的异质结构对锂离子嵌入过程中的结构特征、迁移势能和吸附行为的影响。我们的研究结果表明，CoVO/Ni 表现出更高的活性电子密度，从而增强锂离子扩散和优异的倍率性能。此外，CoVO/C对锂离子表现出优异的吸附性能和更稳定的结构，从而增强循环性能。总之，这项研究为 CoVO 异质结构作为有前途的锂离子负极材料的机制提供了有价值的见解。它阐明了异质结构对促进锂离子存储和迁移过程的深远影响，从而提高锂离子电池的整体性能。