Speaker
Mr
Cliffton Masedi
(UL/CSIR)
Description
Li-ion batteries have transformed portable electronics and will play a key role in the electrification of transport. However, the highest energy storage possible for Li-ion batteries is insufficient for the long-term needs of society. Here we consider a study on rechargeable lithium−sulfur (Li−S) batteries which hold great potential for high-performance energy storage systems because they have a high theoretical specific energy, low cost, and are eco-friendly. This work employs computational modelling methods to explore stability, structural and electronic properties of discharge products formed in the Li-S/Se battery, especially Li2S/Se, which has potential to offer higher theoretical specific energy and remedies the challenges that Li-S battery encounters. First principle methods were used to calculate thermodynamic properties of Li2S and Li2Se, which agreed with available experimental results. A cluster expansion technique generated new stable phases of Li2S/Se system and Monte Carlo simulations determined concentration and temperature ranges in which the systems mix. Interatomic Born Meyer potential models for Li2S and Li2Se were derived and validated and used to explore high temperature structural and transport properties of Li2S/Se.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
PhD
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
Main supervisor (name and email)<br>and his / her institution
Ngoepe P.E
phuti.ngoepe@ul.ac.za
UL, MMC
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
Yes
Primary author
Mr
Cliffton Masedi
(UL/CSIR)
Co-authors
Dr
Happy Sithole
(CSIR)
Prof.
Phuti Ngope
(UL)
