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<p>Employing appropriate single-atom (SA) catalysts in room-temperature sodium-sulfur (Na-S) batteries is propitious to promote the performance, whereas a universal designing strategy for the highly-efficient single-atom catalysts is absent. In this work, we adopt natural language processing techniques to screen the potential single-atom catalysts, then a binary descriptor is constructed to optimize the catalyst candidates. Atomically dispersed cobalt anchored to both nitrogen and sulfur atoms (SA Co-N/S) is selected as an ideal catalyst to significantly facilitate sulfur reduction reaction. The sulfur cathode catalyzed with SA Co-N/S almost realizes complete transformation, and the corresponding pouch cell exhibits satisfactory performance with high mass loading. In-situ X-ray absorption spectroscopy reveals the dynamical interactions between SA Co-N/S and sulfur species in the sulfur reduction reaction. Our work provides a method to select the preferable SA catalyst and to understand the interfacial catalysis dynamics in the sustainable Na-S systems.</p>

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Preferable single-atom catalysts enabled by natural language processing for high energy density Na-S batteries

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月1日

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  • Ruilin Bai,
  • Yu Yao,
  • Qiaosong Lin,
  • Lize Wu,
  • Zhen Li,
  • Huijuan Wang,
  • Mingze Ma,
  • Di Mu,
  • Lingxiang Hu,
  • Hai Yang,
  • Weihan Li,
  • Shaolong Zhu,
  • Xiaojun Wu,
  • Xianhong Rui,
  • Yan Yu

摘要

Employing appropriate single-atom (SA) catalysts in room-temperature sodium-sulfur (Na-S) batteries is propitious to promote the performance, whereas a universal designing strategy for the highly-efficient single-atom catalysts is absent. In this work, we adopt natural language processing techniques to screen the potential single-atom catalysts, then a binary descriptor is constructed to optimize the catalyst candidates. Atomically dispersed cobalt anchored to both nitrogen and sulfur atoms (SA Co-N/S) is selected as an ideal catalyst to significantly facilitate sulfur reduction reaction. The sulfur cathode catalyzed with SA Co-N/S almost realizes complete transformation, and the corresponding pouch cell exhibits satisfactory performance with high mass loading. In-situ X-ray absorption spectroscopy reveals the dynamical interactions between SA Co-N/S and sulfur species in the sulfur reduction reaction. Our work provides a method to select the preferable SA catalyst and to understand the interfacial catalysis dynamics in the sustainable Na-S systems.