Catalytic oxidation of Li 2 S on the surface of metal sulfides for Li−S batteries

Significance A series of metal sulfides were systematically investigated as polar hosts to reveal the key parameters correlated to the energy barriers and polysulfide adsorption capability in Li−S batteries. The investigation demonstrates that the catalyzing oxidation capability of metal sulfides is critical in reducing the energy barrier and contributing to the remarkably improved battery performance. Density functional theory simulation allows us to identify the mechanism for how binding energy and polysulfides trapping dominate the Li 2 S decomposition process and overall battery performance. The understanding can serve as a general guiding principle for the rational design and screening of advanced…

• UD
  U.S. Department of Energy
• NN
  National Natural Science Foundation of China
• OO
  Office of Energy Efficiency and Renewable Energy
• PF
  Program for New Century Excellent Talents in University
• TF
  Technology Foundation for Selected Overseas Scholar, Ministry of Human Resources and Social Security
• DO
  Division of Materials Research