The Office of Dean-Research and the Department of Physics are jointly organising the 11th Eminent Guest Lecture on the topic “Transition Metal-Doped 2D GaN with improved catalytic performance for lithium–sulfur batteries: Insights from a first-principles study” on June 19, 2026. Prof. Yeoh Keat Hoe, Associate Professor, Jeffrey Sachs Center on Sustainable Development, Sunway University, Malaysia, will deliver the session.
Abstract
Lithium–sulfur (Li–S) batteries are regarded as one of the most promising next-generation energy storage technologies due to their exceptionally high theoretical energy density. However, their commercial deployment remains hindered by the polysulfide shuttle effect and the sluggish kinetics of the sulfur reduction reaction (SRR), which involves a complex 16-electron conversion pathway. Recent experimental studies have demonstrated that coating sulfur cathodes with GaN nanosheets effectively suppresses polysulfide shuttling and improves cycling stability compared with conventional Li–S batteries. The polar nature of GaN promotes strong interactions with lithium polysulfides (LiPSs), while the relatively low atomic masses of Ga and N help preserve the high energy density of the system. Motivated by these findings, we employed first-principles density functional theory calculations to systematically screen transition-metal (TM) single-atom dopants on two-dimensional (2D) GaN for enhanced SRR electrocatalysis. Our results reveal that the key liquid-to-solid conversion step, Li₂S₄ → Li₂S, exhibits a linear correlation with the SRR overpotential, described by Based on the resulting volcano relationship, Pd@GaN and Cu@GaN emerge as the most promising catalysts, each exhibiting an overpotential of 0.43 V. Both single-atom catalysts remain thermally stable on the 2D GaN substrate and display strong adsorption toward high-order lithium polysulfides (Li₂Sₙ, n = 4, 6, and 8), with binding energies ranging from −1.81 to −2.99 eV, indicating excellent capability for suppressing the shuttle effect. These findings provide fundamental insights into the SRR mechanism on TM-doped 2D GaN and offer valuable design principles for developing high-performance single-atom catalysts for advanced Li–S batteries.