| Summary: | 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 (Li<sub>2</sub>S<i><sub>x</sub></i> with 2 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>≤</mo><mi>x</mi><mo>≤</mo></mrow></semantics></math></inline-formula> 8) molecules on the amorphous Al<sub>2</sub>O<sub>3</sub> atomic layer deposition (ALD) surface was performed using first-principles density functional theory (DFT) calculations. The DFT results indicate that the amorphous Al<sub>2</sub>O<sub>3</sub> ALD surface is selective in chemical adsorption towards lithium sulfide and polysulfide molecules compared to electrolytes. Based on this work, it suggests that the Al<sub>2</sub>O<sub>3</sub> ALD is a promising coating material for Li-S battery electrodes to mitigate the shuttling problem of soluble polysulfides.
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