Ni和Ni-N共掺杂对锂离子电池SnO2负极材料的影响,RSC Advances

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Ni和Ni-N共掺杂对锂离子电池SnO2负极材料的影响
RSC Advances ( IF 3.9 ) Pub Date : 2022-05-10 , DOI: 10.1039/d2ra01145j
Jianjian Shi ₁ , Tao Chen ₁ , Minhang Song ₂ , Xiaoli Sun _{3,

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Affiliation

随着对高倍率性能锂离子电池需求的增加，有必要寻找可行的方法来提高SnO ₂电极的倍率性能。值得注意的是，掺杂被认为是一种可行的手段。基于密度泛函理论计算了Ni掺杂和Ni-N共掺杂SnO _{2的电子结构和扩散能垒。}结果估计Ni掺杂和Ni-N共掺杂SnO ₂的能隙分别为1.07 eV和0.94 eV，均小于SnO ₂ 2.08 eV的值。这些表明SnO _{2的导电性能}可以通过掺杂 Ni 或 Ni-N 原子来增强。_{此外，由于 Ni-N 共掺杂 SnO 2}的 Li 从 B 点到 C 点的扩散能垒比 0.24 的值小 0.12 eV ，因此也可以通过掺杂 Ni-N 原子来改善 Li 的扩散性能。eV 为原始 SnO ₂。同时，对于Ni-N共掺杂SnO _{2 ，Li沿其他途径的扩散能垒几乎与SnO}₂的0.24 eV相同。这些结果表明，Ni-N 共掺杂可以提高SnO _{2的电子和离子电导率，这为通过 Ni-N 共掺杂提高 SnO}₂作为锂负极材料的倍率性能提供了理论解释。离子电池。

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Insight on the effect of Ni and Ni–N co-doping on SnO2 anode materials for lithium-ion batteries

With the increased demand for high-rate performance Li-ion batteries, it is necessary to find available methods to improve the rate properties of SnO₂ electrodes. It is noteworthy that doping was considered to be a feasible means. The electronic structures and diffusion energy barriers of Ni-doped and Ni–N co-doped SnO₂ were calculated based on density functional theory. The results estimated that the energy gaps of Ni-doped and Ni–N co-doped SnO₂ are 1.07 eV and 0.94 eV, which both are smaller than the value of 2.08 eV of SnO₂. These exhibit that the conduction properties of SnO₂ can be enhanced by doping with the Ni or Ni–N atoms. Moreover, the diffusion properties of Li can also be improved by doping with Ni–N atoms due to the diffusion energy barrier of Li from the B to C point for Ni–N co-doped SnO₂ being 0.12 eV smaller than the value of 0.24 eV for the pristine SnO₂. Meanwhile, the diffusion energy barriers of Li along other pathways for Ni–N co-doped SnO₂ are almost the same as 0.24 eV for SnO₂. These results show that both the electronic and ionic conductivity of SnO₂ can be enhanced by Ni–N co-doping, which provides a theoretical explanation to promote the rate properties of SnO₂ by Ni–N co-doping as anode materials for Li-ion batteries.

更新日期：2022-05-10

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