I’m interested in computational simulation primarily focusing on next generation Lithium-metal batteries. Lithium (Li) is receiving great attention in recent years as an anode material. It has the lowest negative electrochemical potential (-3.040V), a low gravimetric density (0.534 g·cm-3), and a higher theoretical specific capacity (3860 mAh·g-1) compared to the graphite (372 mAh·g-1) used in conventional Li-ion batteries. However, there are significant challenges to utilize Li metal as the anode, including the low Coulombic efficiency (CE) and a short cycle life mainly because of Irreversible dendrite formation and solid electrolyte interphase layer growth at the Surface of Li anode. With the CEI fellowship, I would like to develop new models using Kinetic Monte Carlo techniques to simulate the transition states based on physics which is considered hard to measure in situ during charge/discharge process. I expect it will facilitate a viable pathway for the new optimal design of Lithium-metal batteries.
Advisor Venkat Subramanian – Chemical Engineering