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

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 and Yan Yu ()
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Ruilin Bai: University of Science and Technology of China
Yu Yao: University of Science and Technology of China
Qiaosong Lin: University of Chinese Academy of Sciences
Lize Wu: Zhejiang University School of Medicine
Zhen Li: University of Science and Technology of China
Huijuan Wang: University of Science and Technology of China
Mingze Ma: University of Science and Technology of China
Di Mu: Shandong University
Lingxiang Hu: Université Paris-Saclay
Hai Yang: University of Science and Technology of China
Weihan Li: Western University
Shaolong Zhu: University of Science and Technology of China
Xiaojun Wu: University of Science and Technology of China
Xianhong Rui: Guangdong University of Technology
Yan Yu: University of Science and Technology of China

Nature Communications, 2025, vol. 16, issue 1, 1-15

Abstract: Abstract 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.

Date: 2025
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DOI: 10.1038/s41467-025-60931-x

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