Abstract: Energy storage is critical to many technologies in our society. From personal electronics to long-range electric vehicles to off-grid energy storage, storing energy in the form of batteries has and continues to change technology and day-to-day life. In the past decade, there has been a focus on and development of a next-generation lithium battery technology that would offer higher energy densities while still using the principles of lithium chemistry.

One promising system is the lithium-sulfur battery (LISB), which can offer a multifold improvement in energy density compared with traditional lithium-ion batteries while being more cost effective and safe. However, the LISB faces serious problems, such as the polysulfide shuttle effect and use of lithium metal anode, that keep the battery chemistry from practical use. Given the nanoscale and complex chemical nature of the problems, experiments alone struggle to accurately describe these dynamics, which provides a useful and productive application for first-principles simulation methods.

By using computational simulations, the fundamentals of specific processes can be investigated, which allows for a deeper understanding of the problems that prevent the LISB from commercial use. Specifically, the interactions of the polysulfide species that present unique challenges in the LISB were explored in electrolyte structure and on the lithium/SEI/electrolyte interface.

BIO: Ethan Kamphaus is a Ph.D. candidate in chemical engineering at Texas A&M University.