Dynamics of Deposited Li_2O_2 on Cathode Surface in Li-O2 Battery by First-Principles Molecular Dynamics

摘要

The lithium-O_2 systems capture worldwide attention as a possible battery for electric vehicle propulsion. However, there are numerous scientific and technical challenges that must be overcome if this alluring promise is to turn into reality. In this study, using first principles molecular dynamics (FPMD), we first time report the dynamical behavior of discharge deposit product such as Li_2O_2 and investigate the deposit film thickness effect on the electrical conductivity of the cathode surface. We show that how discharge products accumulate on the cathode surface with time and deposit on catalysts surface as well as influence of the species transportation process in Li-O_2 battery.