A first principles study of spinel ZnFe2O4 for electrode materials in lithium-ion batteries,Physical Chemistry Chemical Physics

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A first principles study of spinel ZnFe2O4 for electrode materials in lithium-ion batteries
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-09-06 00:00:00 , DOI: 10.1039/c7cp04590e
Haoyue Guo _{1,

2,

3} , Yiman Zhang _{1,

2,

3} , Amy C. Marschilok _{1,

2,

2,

3,

4} , Kenneth J. Takeuchi _{1,

2,

2,

3,

4} , Esther S. Takeuchi _{1,

2,

2,

3,

4} , Ping Liu _{1,

2,

3,

5,

6}

Affiliation

Zinc ferrite (ZnFe₂O₄) is a prospective lithium ion battery (LIB) material, owing to its large theoretical capacity (1000 mA h g⁻¹). Here, we report a density functional study of the discharge process at an early stage from ZnFe₂O₄ up to Li_xZnFe₂O₄ (x = 2), aiming to provide a fundamental understanding of the mechanism. According to our calculations, with x increasing up to 1 the intercalation of Li⁺ ions prefers octahedral 16c sites, which is accompanied by Zn²⁺ ion displacement from tetrahedral 8a sites to 16c sites starting at x = 0.25 and a gain in stability, while the stability decreases for 1 < x ≤ 2 due to the occupation of Li⁺ ions at the less active tetrahedral 8a/48f/8b sites. The open-circuit voltages estimated based on the structures of stable intermediates identified by DFT calculations are in good agreement with the experimental values. Our results highlight the importance of the interplay among Li, O²⁻, Fe³⁺ and Zn²⁺ in enabling their high performance as LIB materials.

中文翻译：

尖晶石ZnFe ₂ O ₄用作锂离子电池电极材料的第一个原理研究

铁酸锌（ZnFe ₂ O ₄）由于其理论容量大（1000 mA hg ^-1）而成为一种有望的锂离子电池（LIB）材料。在这里，我们报告了从ZnFe ₂ O ₄到Li _x ZnFe ₂ O ₄（x = 2）早期放电过程的密度泛函研究，目的是提供对该机理的基本理解。根据我们的计算，随着x增大到1，Li ⁺离子的嵌入会更倾向于八面体16c位，并伴有Zn ²⁺离子从x = 0.25开始从四面体8a位置位移到16c位置并获得稳定性，而由于Li ⁺离子在活性较低的四面体8a / 48f / 8b位置占据，稳定性降低1 < x≤2。通过DFT计算确定的基于稳定中间体的结构估算的开路电压与实验值非常吻合。我们的结果凸显了Li，O ²⁻，Fe ³⁺和Zn ²⁺之间相互作用的重要性，以使其具有高性能的LIB材料。

更新日期：2017-09-22

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