A project of the Theoretical Chemical and Quantum Physics Group


Dr. Akin Budi, Prof. Salvy Russo

Brief Project Outline 

Current lithium and lithium-ion battery technology employs organic electrolyte coupled with graphite or alloyed anode. Upon initial charging of the battery, a passivating layer called the Solid-Electrolyte Interphase (SEI) is formed which acts as a barrier that prevents the formation of dendritic growth on the electrode. This dendritic growth is detrimental to the stability of a lithium and lithium-ion battery and can cause catastrophic short circuiting of the battery.

Room temperature ionic liquids (RTILs) are attractive to use as a replacement for the organic electrolyte due to its low vapour pressure, low melting point, and high ionic conductivity. These properties allow the next generation batteries to be safer and have higher energy densities. In addition, unlike organic electrolyte, RTIL prevents the formation of dendritic growth on pure lithium anode, which further increases the energy density. It is believed that RTIL is forming an SEI layer on the lithium anode, but to date identifying the SEI species has remain inconclusive.

This project explores the interactions between the N-methyl-N-propyl-pyrrolidinium (mpPy) cation and bis(fluorosulfonyl)imide (FSI) anion pairs and the lithium anode, studied using the density functional theory method implemented in the Vienna Ab-initio Simulation Package.

Atomic structure of a room temperature ionic liquid.

For more information about this project, please contact Salvy Russo.