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<p>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 <i>p-p</i> 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 <i>d-</i>block SACs for sodium–sulfur batteries. This work regulates the p orbital charge distribution of Ca SACs for efficient sodium–sulfur batteries.</p>

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Axial ligand induces the charge localization of Ca single-atom sites for efficient Na–S batteries

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月12日

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  • Fangcai Zheng,
  • Yuhang Zhang,
  • Zhiqiang Li,
  • Ge Yao,
  • Lingzhi Wei,
  • Changlai Wang,
  • Qianwang Chen,
  • Hui Wang

摘要

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-O4N-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 (Na2Sn) and simultaneously promotes the conversion kinetics. The Ca-O4N-C@S exhibits superior sulfur conversion activity of 1211 mAh g−1 based on the mass of sulfur at 335 mA g−1 after 100 cycles under a sulfur loading of 1.0 mg cm−2 with an electrolyte of 2M sodium bis(trifluoromethylsulfonyl)imide in propylene carbonate/fluoroethylene carbonate and an electrolyte-to-sulfur ratio of 70 μL mg−1, 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.