SPM TECHNIQUES AND MD SIMULATION ON FUNCTIONAL PROPERTIES OF RECHARGEABLE BATTERY MATERIALS

Abstract

Rechargeable Li/Na ion batteries (LIB & SIB) have attracted increasing attentions as important energy devices, and most of the current studies are investigating the functionalities of LIBs/SIBs at device or atomic levels. On nanoscale, the properties of LIBs/SIBs have yet been clearly understood. Scanning Probe Microscopy (SPM) based techniques are able to investigate the detailed phenomena associated with ion diffusion in LIBs/SIBs at nanoscale. Molecular Dynamics (MD) could simulate the mechanical and electrochemical properties of LIBs/SIBs materials during charge/discharge. In this work, SPM and MD are combined to study various properties of LIBs/SIBs components at nanoscale, including the mechanical and electrochemical properties of cathode materials, the ion conduction pathways in solid electrolytes, and the thermal stabilities of composite polymer electrolyte. Based on the combination of SPM and MD, the functional properties of LIBs/SIBs materials are further understood at nanoscale, which well bridges the gap between atomic and device-level applications.