Axial ligand induces the charge localization of Ca single-atom sites for efficient Na-S batteries.
basic_science · Level V
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- Record sourced from PubMed, PMID 40350512.
- Also identified by DOI 10.1038/s41467-025-59437-3 and PMC identifier 12066728.
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Abstract
The main-group s-block metal single-atom catalysts (SACs) are typically regarded as catalytically inactive for sulfur conversion reactions in sodium-sulfur batteries. Herein, we design efficient calcium (Ca) SACs coordinated with one axial N atom and four planar O atoms (Ca-O<sub>4</sub>N-C) for sodium-sulfur batteries. The axial N ligand induces the charge localization at Ca sites to strengthen p-p orbital-hybridization between Ca centers and sulfur species, which boosts the affinity toward sodium polysulfides (Na<sub>2</sub>S<sub>n</sub>) and simultaneously promotes the conversion kinetics. The Ca-O<sub>4</sub>N-C@S exhibits superior sulfur conversion activity of 1211 mAh g<sup>-1</sup> based on the mass of sulfur at 335 mA g<sup>-1</sup> after 100 cycles under a sulfur loading of 1.0 mg cm<sup>-2</sup> with an electrolyte of 2M sodium bis(trifluoromethylsulfonyl)imide in propylene carbonate/fluoroethylene carbonate and an electrolyte-to-sulfur ratio of 70 μL mg<sup>-1</sup>, which is well-placed among d-block SACs for sodium-sulfur batteries. This work regulates the p orbital charge distribution of Ca SACs for efficient sodium-sulfur batteries.