Ab-Initio Simulations Accelerate the Development of High-Performance Lithium-Sulfur Batteries

Abstract

Lithium-sulfur batteries (LSBs) are promising candidates for next-generation cost-effective and high-energy-density rechargeable batteries. However, cathodes, anodes, and electrolytes of LSBs all face multiple technological challenges. Nowadays, theoretical models play an increasingly important role in LSBs in probing highly catalytic cathodes, dendrite-free anodes, and stable electrolytes. In this perspective, first, the LSBs theoretical research projects our group participated in are reviewed, focusing on highlighting the interpretation and guidance of ab-initio simulations on experiments. Next, the prospect of combining automated workflow managers, machine learning techniques with ab-initio simulations is presented, hoping to introduce a new paradigm for LSBs research and development.