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

Author

Listed:
  • Fangcai Zheng

    (Chinese Academy of Sciences
    Anhui University)

  • Yuhang Zhang

    (Chinese Academy of Sciences
    Anhui University)

  • Zhiqiang Li

    (Chinese Academy of Sciences
    Anhui University)

  • Ge Yao

    (Chinese Academy of Sciences
    Anhui University)

  • Lingzhi Wei

    (Anhui University)

  • Changlai Wang

    (Chikusa-ku)

  • Qianwang Chen

    (Chinese Academy of Sciences
    University of Science and Technology of China)

  • Hui Wang

    (Chinese Academy of Sciences)

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-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.

Suggested Citation

  • Fangcai Zheng & Yuhang Zhang & Zhiqiang Li & Ge Yao & Lingzhi Wei & Changlai Wang & Qianwang Chen & Hui Wang, 2025. "Axial ligand induces the charge localization of Ca single-atom sites for efficient Na–S batteries," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-59437-3
    DOI: 10.1038/s41467-025-59437-3
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    1. Rongli Liu & Ziyang Wei & Lele Peng & Leyuan Zhang & Arava Zohar & Rachel Schoeppner & Peiqi Wang & Chengzhang Wan & Dan Zhu & Haotian Liu & Zhaozong Wang & Sarah H. Tolbert & Bruce Dunn & Yu Huang & , 2024. "Establishing reaction networks in the 16-electron sulfur reduction reaction," Nature, Nature, vol. 626(7997), pages 98-104, February.
    2. Shuai Liu & Zedong Li & Changlai Wang & Weiwei Tao & Minxue Huang & Ming Zuo & Yang Yang & Kang Yang & Lijuan Zhang & Shi Chen & Pengping Xu & Qianwang Chen, 2020. "Turning main-group element magnesium into a highly active electrocatalyst for oxygen reduction reaction," Nature Communications, Nature, vol. 11(1), pages 1-11, December.
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