Crystal Structure Influences Migration along Li and Mg Surfaces.,The Journal of Physical Chemistry Letters

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Crystal Structure Influences Migration along Li and Mg Surfaces.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-03-25 , DOI: 10.1021/acs.jpclett.0c00819
Ingeborg Treu Røe ₁ , Sverre M Selbach ₁ , Sondre Kvalvåg Schnell ₁

Affiliation

Dendrite formation on Li metal anodes hinders commercialization of more energy-dense rechargeable batteries. Here, we use the migration energy barrier (MEB) for surface transport as a descriptor for dendrite nucleation and compare Li to Mg. Density functional theory calculations show that the MEB for the hexagonal close-packed structure is 40 and 270 meV lower than that of the body-centered cubic structure for Li and Mg, respectively. This is suggested as a reason why Mg surfaces are less prone to form dendrites than Li. We show that the close-packed facets exhibit lower MEBs because of smaller changes in atomic coordination during migration and thereby less surface distortion.

中文翻译：

晶体结构影响沿锂和镁表面的迁移。

锂金属阳极上枝晶的形成阻碍了能量密度更高的可充电电池的商业化。在这里，我们使用表面传输的迁移能垒(MEB) 作为枝晶成核的描述符，并将 Li 与 Mg 进行比较。密度泛函理论计算表明，Li和Mg的六方密排结构的MEB分别比体心立方结构低40和270 meV。这被认为是镁表面比锂更不易形成枝晶的原因。我们发现，由于迁移过程中原子配位变化较小，因此密堆积面表现出较低的 MEB，从而减少了表面变形。

更新日期：2020-04-24

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