Advanced materials and computational methods in potassium-sulfur batteries

Potassium-sulfur (K-S) batteries have emerged as an ideal candidate for large-scale energy storage because of the high theoretical energy density and low material cost. However, the practical deployment of K-S batteries is impeded by challenges such as polysulfide shuttling, sluggish conversion kinetics, and interfacial instability. Despite extensive experimental work in materials development, the underlying mechanisms at the atomic and molecular levels remain poorly understood. Computational methods have proven useful for elucidating K-S electrochemistry from a microscopic perspective. Nevertheless, a comprehensive review that systematically combines these experimental advances with computational insights is still lacking. To address this gap, this review provides a comprehensive overview of advances in K-S battery research, with emphasis on the materials engineering and computational research. We first summarize the fundamental mechanisms of K-S batteries and progress in key battery components including cathode, anode, electrolyte, as well as binder and separator. Complementing these experimental efforts, we introduce the theoretical foundations of density functional theory and molecular dynamics simulations, and review their recent applications in critical aspects such as adsorption energetics, reaction kinetics, electronic properties, and dynamic behaviors. Finally, we outline future directions for K-S battery research, including the integration of advanced characterization with multi-scale simulation, the development of high-throughput experimental and computational platforms, and the application of artificial intelligence to accelerate the development of materials and computational simulations. This review aims to provide guidance for the rational design of high-performance K-S battery systems by integrating experimental and theoretical insights.