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

Fangcai Zheng, Yuhang Zhang, Zhiqiang Li, Ge Yao, Lingzhi Wei, Changlai Wang (), Qianwang Chen and Hui Wang ()
Additional contact information
Fangcai Zheng: Chinese Academy of Sciences
Yuhang Zhang: Chinese Academy of Sciences
Zhiqiang Li: Chinese Academy of Sciences
Ge Yao: Chinese Academy of Sciences
Lingzhi Wei: Anhui University
Changlai Wang: Chikusa-ku
Qianwang Chen: Chinese Academy of Sciences
Hui Wang: Chinese Academy of Sciences

Nature Communications, 2025, vol. 16, issue 1, 1-11

Abstract: 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.

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-025-59437-3 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-59437-3

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-025-59437-3

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().