Structures Properties of Li-S Redox Solid Products

Among the candidates for high gravimetric energy storage beyond Li-ion battery technology, Lithium-Sulfur (Li-S) battery is considered one of the promising candidates owing to its high gravimetric capacity, and earth-abundant reactant materials (i.e. sulfur). However, despite these attractive attributes, successful commercialization of Li−S batteries is currently hindered by poor cycling performance and capacity retention that is primarily caused by our limited understanding of the Li-S redox products at the level of the nanoscale and atomistic scale. To help us to understand the related materials properties, the state-of-the-art atomistic simulation can be a timely solution. In this talk, I will share with you some of our recent theoretical studies in Li-S redox solid products (e.g. Li₂S₂, Li₂S₃) structures properties using first-principles calculations that focus on the fundamental structure-property (e.g. thermodynamic stability, vibrational, mechanical and electronic properties) prediction of these new Li-S solid compounds. The underlying materials properties related design rules and the implications to Li-S battery cycling performance will be discussed.