Dynamics of Deposited Li2O2 on Cathode Surface in Li-O2 Battery by First-Principles Molecular Dynamics
The electrical conductivity of Li2O2 is also influenced on the life time of the battery. There has been reported that a hole forming by the defect of Li palys a important role in the electrical conductivity of Li2O2. In this study, we model the formation of deposited Li2O2 layer as well as the forming process of the crystal defect, from the point of view of diffusion of Li2O2 cluster on the cathode surface. We calculate the sintering and diffusion processes of the discharge product Li2O2 on the carbon surface using a first-principles molecular dynamics method. We also examine how Li2O2 is deposited on the carbon surface. As a result, it deposited on the cluster shape up to the thickness of 3 " at 300 K. It is observed that the band gap of the Li2O2 is related to the thickness and it rapidly increases when it exceeds the 8 ". Diffusivity decreases in proportion to the increase in the size of Li2O2 cluster. Calculated diffusion coefficient of Li2O2 is revealed to the effect on the electrical conductivity of Li2O2. From these results, we investigate the effect of electrical conductivity of Li2O2 on the discharge curve analyzing by a numerical simulation. Conductivity shows little effect on the discharge curve. Therefore, It is concluded that a pore blocking is major factor of capacity of Li-O2 battery. This is the first study will be able to provide a breakthrough for the development of better Li-O2 battery.