Microscopic Properties of Na and Li-A First Principle Study of Metal Battery Anode Materials.,ChemSusChem

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Microscopic Properties of Na and Li-A First Principle Study of Metal Battery Anode Materials.
ChemSusChem ( IF 7.5 ) Pub Date : 2020-01-21 , DOI: 10.1002/cssc.201902860
Daniel Gaissmaier _{1,

2,

3} , Matthias van den Borg ₁ , Donato Fantauzzi _{2,

3,

4} , Timo Jacob _{1,

2,

3}

Affiliation

Using density functional theory, we studied the bulk and surface properties of Li and Na electrodes on an atomistic level. To get a better understanding of the initial stages of surface growth phenomena (and thus dendrite formation), various self-diffusion mechanisms were studied. For this purpose, dedicated diffusion pathways on the surfaces of Na and Li were investigated within the terrace-step-kink (TSK) model utilizing nudged elastic band calculations. We were able to prove that the mere investigation of terrace self-diffusion on the respective low-index surfaces does not provide a possible descriptor for dendritic growth. Finally, we provide an initial view of the surface growth behavior of both alkali metals as well as provide a basis for experimental investigations and theoretical long-scale kinetic Monte Carlo simulations.

中文翻译：

Na和Li-A金属电池负极材料第一性原理研究的微观性质。

利用密度泛函理论，我们在原子水平上研究了锂和钠电极的体积和表面性质。为了更好地了解表面生长现象的初始阶段（以及枝晶的形成），研究了各种自扩散机制。为此，利用微移弹性带计算，在阶跃扭结 (TSK) 模型中研究了 Na 和 Li 表面上的专用扩散路径。我们能够证明，仅仅研究各个低折射率表面上的阶地自扩散并不能提供树突生长的可能描述。最后，我们提供了两种碱金属表面生长行为的初步视图，并为实验研究和理论长尺度动力学蒙特卡罗模拟提供了基础。

更新日期：2020-01-23

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