Multi-Scale Design Strategies for High-Performance Lithium-Sulfur Batteries - CME Seminar Series Winter 2026

Advancing energy storage technology is a critical global priority as current battery systems reach their theoretical performance limits. Lithium-sulfur (Li-S) batteries represent one of the most promising next-generation solutions due to their high theoretical energy density and the cost-effectiveness of sulfur. However, their practical implementation is hindered by several persistent challenges: the low electrical conductivity of sulfur, the dissolution of intermediate polysulfides (the "shuttle effect"), and significant volumetric changes during cycling.

My doctoral research addresses these hurdles through a combined experimental and computational approach, focusing on structural optimization and interfacial engineering.

The first phase of this work explores the development of porosity-engineered carbon hosts. By investigating KOH-activated Black Pearl carbons (BP2000, BP1300, and BP800), we successfully tailored the micro- and mesoporous architectures to optimize sulfur loading and ion transport. Experimental results — including TGA, SEM, and electrochemical characterization — demonstrated that the KOH-modified BP2000 (1:1 ratio) cathode exhibited superior cycling stability and rate capability by providing a high-volume mesoporous environment for electrolyte infiltration and polysulfide entrapment.

To complement these structural findings, I utilized density-functional theory (DFT) to study the molecular interactions at the cathode interface. This computational work includes a systematic screening of metal compound (MX) coatings and an investigation into polymer adsorption on Li-S surfaces. By evaluating adsorption energies and the electronic density of states, we identified materials and polymers capable of providing robust chemical binding to polysulfides, required to mitigate the shuttle effect. Together, these projects establish a comprehensive framework for the rational design of advanced materials in next-generation energy storage systems.