多硫化物
原子层沉积
电池(电)
电解质
无定形固体
锂硫电池
涂层
材料科学
电极
化学工程
阴极
溶解
吸附
锂(药物)
纳米技术
锂离子电池
化学
图层(电子)
有机化学
物理化学
医学
功率(物理)
物理
量子力学
内分泌学
工程类
作者
Jake A. Klorman,Qing Guo,Kah Chun Lau
出处
期刊:Energies
[Multidisciplinary Digital Publishing Institute]
日期:2022-01-05
卷期号:15 (1): 390-390
被引量:6
摘要
The Li-S battery is exceptionally appealing as an alternative candidate beyond Li-ion battery technology due to its promising high specific energy capacity. However, several obstacles (e.g., polysulfides’ dissolution, shuttle effect, high volume expansion of cathode, etc.) remain and thus hinder the commercialization of the Li-S battery. To overcome these challenges, a fundamental study based on atomistic simulation could be very useful. In this work, a comprehensive investigation of the adsorption of electrolyte (solvent and salt) molecules, lithium sulfide, and polysulfide (Li2Sx with 2 ≤x≤ 8) molecules on the amorphous Al2O3 atomic layer deposition (ALD) surface was performed using first-principles density functional theory (DFT) calculations. The DFT results indicate that the amorphous Al2O3 ALD surface is selective in chemical adsorption towards lithium sulfide and polysulfide molecules compared to electrolytes. Based on this work, it suggests that the Al2O3 ALD is a promising coating material for Li-S battery electrodes to mitigate the shuttling problem of soluble polysulfides.
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