ab initio Investigation of Two-dimensional Coordination Polymers as the cathode materials for Lithium-sulfur batteries

ORAL

Abstract

Rechargeable lithium-sulfur batteries are considered as next-generation energy storage systems. Tremendous progress has been made in the performance of lithium-sulfur batteries, but very few theories studies investigated the Li-S reaction mechanism in solvent solution. In this work, we use conductive 2D coordination polymers as the cathode materials and investigated the interaction behavior of LixSy on it in solvent model. Based on the these investigations, we try to develop reliable computational methods for a better understanding the the charging/discharging mechanism.

–

Presenters

  • Guoping Gao

    Lawrence Berkeley National Laboratory

Authors

  • Guoping Gao

    Lawrence Berkeley National Laboratory

  • Lin-Wang Wang

    JCAP, Lawrence Berkeley National Laboratory, Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, Materials Sciences Division, Lawrence Berkeley National Laboratory