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首页> 外文期刊>Journal of power sources >From rational construction to theoretical study: Li_3V_2(PO_4)_3 nanoplates with exposed {100} facets for achieving highly stable lithium storage
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From rational construction to theoretical study: Li_3V_2(PO_4)_3 nanoplates with exposed {100} facets for achieving highly stable lithium storage

机译：从理性构造到理论研究：具有{100}面暴露的Li_3V_2（PO_4）_3纳米板，用于实现高度稳定的锂存储

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摘要

The polyanionic cathodes with high safety and appropriate redox potential, attract tremendous attention for Li-ion batteries. However, their high-rate cycling stability and poor industrial feasibility still remain great challenges. Herein, Li3V2(PO4)(3) nanoplates with dominate {100} exposed facets embedded in a N-doped carbon matrix are successfully constructed. The in-situ dispersion-chelating approach benefits from reductive hydrogen peroxide and polyacrylamide, which acts as a strong ligand that coordinates the precursors to the polymer chains, resulting in a desirable construction of a highly porous structure (surface area: 69.667 m(2) g(-1)) with homogeneous carbon coating, and thus facilitating structural stability. Therefore, the designed Li3V2(PO4)(3)/C composite displays competitive capacities with outstanding cycle stabilities (95.8% retention after 500 cycles at 1C rate and 89.1% after 2000 cycles at 20C rate) under both two and three electron exchange conditions. Moreover, theoretical studies are applied to explore the origin of enhanced kinetics. The molecular dynamics simulations demonstrate an anisotropic Li+ diffusion with a fast [100]-oriented diffusion channel. The first-principles calculations reveal that the architecture induced by defect carbon can provide better interfacial stability and electronic conductive medium. This developed strategy combined with mechanism study provides an exciting perspective and avenue for establishing more-efficient electrode materials.
机译：高安全性和合适的氧化还原电位的聚阴离子阴极引起了锂离子电池的极大关注。然而，它们的高循环稳定性和差的工业可行性仍然是巨大的挑战。在这里，成功地构建了具有嵌入{N}碳基体中的{100}暴露主面的Li3V2（PO4）（3）纳米板。原位分散螯合方法得益于还原性过氧化氢和聚丙烯酰胺，后者可作为强配体来协调聚合物链的前体，从而形成理想的高度多孔结构（表面积：69.667 m（2）） g（-1））具有均匀的碳涂层，因此有利于结构稳定性。因此，在两个和三个电子交换条件下，设计的Li3V2（PO4）（3）/ C复合材料都显示出具有出色的循环稳定性（在1C速率下500次循环后保持95.8％，在20C速率下2000次循环后保持89.1％）的竞争能力。此外，理论研究被用于探索增强动力学的起源。分子动力学模拟表明，各向异性Li +扩散具有快速的[100]定向扩散通道。第一性原理计算表明，缺陷碳诱导的结构可以提供更好的界面稳定性和电子导电介质。这种发达的策略与机理研究相结合，为建立更高效的电极材料提供了令人兴奋的前景和途径。

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