Rechargeable lithium batteries are widely used in many applications owing to their high energy density, long lifetime and lightweight design. However, the current electrodes in consumer electronics market possess a limited theoretical specific capacity (~300 mAh/g), which cannot fulfill the increasing energy demands of modern society. Sulfur has the theoretical specific capacities of 1673 mAh/g, and meanwhile, with low cost and toxicity, which makes the lithium-sulfur battery attractive for commercial applications. Despite the considerable advantage, the successful implementation of lithium-sulfur batteries has been hindered by a series of obstacles, including poor cycle life, low Coulombic efficiency and low active material utilization. The theoretical study on the interactions inside both cathode and anode material system should be carried out, which is very important to understand the fundamental mechanism and provide the pathway for the further optimization of lithium-sulfur battery’s performance. Using ab-initio computation scheme, the nano-material systems in both cathode and anode have been systematically investigated. The studies focus on the interaction between lithium-sulfur species and anchoring materials in cathode, while on the interaction between protective film and metal in anode, in order for their theoretical designs, and meanwhile, reveal the mechanism in the atomic level by analyzing the electronic structure.

Dr. Zhang completed his Ph.D. from the Institute of Physics, Chinese Academy of Sciences, and then worked as a postdoctoral scholar in Stanford University, USA. He is now working in School of Materials Science and Engineering, Beihang University. Dr. Zhang’s researches focus on the first-principles study on various functional materials, including: 1) electrode materials in lithium battery, 2) two-dimensional layered-structure materials, 3) topological insulators and spintronics device. He has published more than 20 papers in academic journals, including Nature Commun., Phys. Rev. Lett., Proc. Natl. Acad. Sci. USA, Nano Lett., Adv. Energy Mater. and ACS Nano.