Unleashing Sodium–Sulfur Battery Performance With Atomically Dispersed Single Atom Catalysts

ABSTRACT To design devices with formidable theoretical energy density while employing abundant and inexpensive materials, c (RT Na–S) batteries serve as formidable candidates. However, widespread adaptation of RT Na–S batteries is impeded by numerous salient concerns, including slow redox kinetics at S cathodes and the shuttle effect of solvated sodium polysulfide intermediates (NaPSs). These drawbacks limit industrial implementation of such batteries by diminishing Coulombic efficiency, rapidly decaying capacity, and inhibiting stable cycling. Nevertheless, single atom catalysts (SACs) are viable candidates for alleviating these problems, given their distinctive active sites, tunable electronic structures, and idealized atomic utilization. These properties grant SACs capabilities spanning the acceleration of electrochemical kinetics, the anchoring of intermediate species, and unmitigated NaPS conversion. Herein, we first investigate how morphological features and well‐characterized atomic structures are linked to catalytic performance enhancement in RT Na–S batteries, describing how SACs impact redox kinetics and reactive efficiency toward developing battery technologies. Subsequently, we expound upon how theoretical density functional theory (DFT) simulations resolve the adsorbate‐surface configurations and electronic structures respectively responsible for the fundamental reaction mechanisms and charge transfer processes undergirding battery electrochemical performance. Lastly, this review encapsulates current challenges to Na–S SAC research, proposing avenues to guide future work.