First-Principles Simulation of Novel Materials in Lithium-Sulfur (Li-S) Battery Applications

High-capacity energy storage is crucial for various technological applications, such as electricity-powered transportation. The current state of the art is lithium-ion (Li-ion) batteries, but research and development of battery technologies beyond Li-ion is critical for future needs. In the race to supersede Li-ion batteries, Li-S batteries are among the most promising candidates. However, some electrode design-related challenges must be overcome to enable their commercialization. Basic understanding of Li-S chemistry and material properties, including interactions at the electrode/electrolyte interfaces and the dissolution of polysulfides (otherwise known as the "shuttle-effect"), remains elusive though important. Atomistic simulation and density functional theory (DFT) calculations offer useful insights. Hence, we outline two baseline studies that we have undertaken in this framework.