Harnessing Transition Metal-Chalcogenides for Efficient Performance in Magnesium-Sulfur Battery: Synergising Experimental and Theoretical Techniques

Magnesium-sulfur (Mg-S) batteries constitute a novel category of multivalent energy storage systems, including enhanced theoretical energy density, material availability, and ecological compatibility. Notwithstanding these benefits, practical implementa-tion continues to be hindered by ongoing issues such as polysulfide shuttle effects, slow Mg²⁺ transport, and significant interfacial instability. This study emphasises recent progress in utilising transition metal chalcogenides (TMCs) as cathode materials and modifiers to overcome these challenges. We assess the structural, electrical, and cat-alytic characteristics of TMCs such as MoS₂, CoSe₂, WS₂, and TiS₂, highlighting their contributions to improving redox kinetics, retaining polysulfides, and enabling re-versible Mg²⁺ intercalation. The review synthesises results from experimental and theoretical studies to offer a thorough comprehension of structure-function interac-tions. Particular emphasis is placed on morphological engineering, modulation of electronic conductivity, and techniques for surface functionalisation. Furthermore, we examine insights from density functional theory (DFT) simulations that corroborate the observed enhancements in electrochemical performance and offer predictive di-rection for material optimisation. This paper delineates nascent opportunities in AI-enhanced materials discovery and hybrid system design, proposing future trajecto-ries to realise the potential of TMC-based Mg-S battery systems fully.