Molecular simulations of lithium insertion/deinsertion processes in novel lithium ion battery anode materials

Metal oxides, e.g., SiOx and SnOx, and Si are regarded a prime candidate materials for high energy batteries. However, many challenges need to be addressed, including issues related to the large volume variation during the discharging/charging process, poor electrical conductivity, and  unstable solid electrolyte interphase films, which restrict its stable cycle life as well as commercial viability. Here, we will use theory to first understand the Li insertion/deinsertion process and then design silicon and SnOx nanostructures that attempts to resolve such challenges.

Proposing Faculty
Research Area
  • Catalysis
  • Green Engineering
  • Molecular Simulations
  • Multiphase Reaction
  • Reaction Engineering
  • Reactor Modelling
  • Renewable Resources
  • Surface Science