密度泛函理论
成核
动力学蒙特卡罗方法
锂(药物)
材料科学
化学物理
铜
电极
电解质
化学
蒙特卡罗方法
热力学
物理化学
计算化学
冶金
内分泌学
物理
有机化学
统计
医学
数学
作者
Kie Hankins,Ethan P. Kamphaus,Perla B. Balbuena
标识
DOI:10.1016/j.electacta.2021.139272
摘要
We employed a combined density functional theory and kinetic Monte Carlo approach in order to investigate the nanoscale behavior of lithium stripping and plating on lithium-copper nanoalloys. Density functional theory calculations were used to develop an atom-by-atom understanding of the nucleation behavior of lithium on copper surfaces with different surface morphologies. We found that nanometric pits resulted in significantly more favorable lithium deposition when compared to pristine or lightly-defective Cu surfaces, which is in agreement with previous experimental studies. We then used density functional theory and constrained ab initio molecular dynamics to develop interaction and reaction parameters for a larger-scale kinetic Monte Carlo model in order to provide insight into the stripping and plating behavior of nanostructured Li-Cu nanoalloy anodes. Substantial losses in capacity and strong indications of morphological change were observed for a wide range of Cu:Li ratios over 100 cycles. We observed a complex relationship between the nanoparticle composition and the properties of the formed solid-electrolyte interphase.
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