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首页> 外文期刊>Advanced energy materials >The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3
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The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3

机译：反位错和粒径对单斜晶LiMnBO3中Li嵌入动力学的影响

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摘要

In materials containing 1D lithium diffusion channels, cation disorder can strongly affect lithium intercalation processes. This work presents a model to explain the unusual transport properties of monoclinic LiMnBO3, a material determined by scanning electron microscopy and synchrotron X-ray diffraction to contain a wide particle size distribution and Mn/Li antisite disorder. First-principles calculations indicate that Mn occupying Li sites obstruct the 1D lithium diffusion channel along the [001] direction. While channel blockage by the antisites significantly lowers Li mobility in large particles, Li kinetics in small particles and particle surfaces are found to be less sensitive to the presence of antisite disorder. Thus, in an electrode containing a large particle size distribution, smaller particles have higher Li mobility, and the measured Li diffusivity as determined by potentiostatic intermittent titration test varies as a function of particle size. The Li capacity in monoclinic LiMnBO3 is kinetically controlled by the fraction of large particles with antisite disorder, but is not intrinsically limited. These results strongly suggest that particle nanosizing will significantly enhance the electrochemical performance of LiMnBO3.
机译：在包含一维锂扩散通道的材料中，阳离子紊乱会严重影响锂的嵌入过程。这项工作提出了一个模型，用于解释单斜晶LiMnBO3的异常传输特性，该材料是通过扫描电子显微镜和同步加速器X射线衍射确定的，具有较宽的粒径分布和Mn / Li反位无序。第一性原理计算表明，Mn占据的Li位沿[001]方向阻塞了1D锂扩散通道。尽管反位点的通道阻塞显着降低了大颗粒中的Li迁移率，但发现小颗粒和颗粒表面中的Li动力学对反位点紊乱的敏感性较低。因此，在具有大粒径分布的电极中，较小的颗粒具有较高的Li迁移率，并且通过恒电位间歇滴定测试确定的测得的Li扩散率随粒径而变化。单斜晶LiMnBO3中的Li容量由具有反位错的大颗粒的分数动力学控制，但不受本质限制。这些结果强烈表明粒子纳米化将显着增强LiMnBO3的电化学性能。

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