First-Principles Calculations for Lithium-Sulfur Batteries

Lithium-sulfur batteries (LSB) offer significant advantages over conventional lithium-ion batteries in terms of energy density and abundance of raw materials. Nevertheless, several fundamental challenges remain to be overcome in the development of LSB technologies. In particular, the shuttle effect and the sluggish catalytic transformation of lithium polysulfides necessitate better understandings, which can be investigated through the application of ab-initio methods. In this chapter, we summarize the cutting-edge first-principles calculations applied in LSB materials, including the methodology and the relationships between theoretical values and actual battery performance. We further present some examples of successful application of these computational methods in battery material design.