Machine learning-based design of electrocatalytic materials towards high-energy lithium||sulfur batteries development

Zhiyuan Han, An Chen, Zejian Li, Mengtian Zhang, Zhilong Wang, Lixue Yang, Runhua Gao, Yeyang Jia, Guanjun Ji, Zhoujie Lao, Xiao Xiao, Kehao Tao, Jing Gao, Wei Lv, Tianshuai Wang (), Jinjin Li () and Guangmin Zhou ()
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Zhiyuan Han: Tsinghua University
An Chen: Shanghai Jiao Tong University
Zejian Li: Tsinghua University
Mengtian Zhang: Tsinghua University
Zhilong Wang: Shanghai Jiao Tong University
Lixue Yang: Tsinghua University
Runhua Gao: Tsinghua University
Yeyang Jia: Tsinghua University
Guanjun Ji: Tsinghua University
Zhoujie Lao: Tsinghua University
Xiao Xiao: Tsinghua University
Kehao Tao: Shanghai Jiao Tong University
Jing Gao: Shanghai Jiao Tong University
Wei Lv: Tsinghua University
Tianshuai Wang: Northwestern Polytechnical University
Jinjin Li: Shanghai Jiao Tong University
Guangmin Zhou: Tsinghua University

Nature Communications, 2024, vol. 15, issue 1, 1-13

Abstract: Abstract The practical development of Li | |S batteries is hindered by the slow kinetics of polysulfides conversion reactions during cycling. To circumvent this limitation, researchers suggested the use of transition metal-based electrocatalytic materials in the sulfur-based positive electrode. However, the atomic-level interactions among multiple electrocatalytic sites are not fully understood. Here, to improve the understanding of electrocatalytic sites, we propose a multi-view machine-learned framework to evaluate electrocatalyst features using limited datasets and intrinsic factors, such as corrected d orbital properties. Via physicochemical characterizations and theoretical calculations, we demonstrate that orbital coupling among sites induces shifts in band centers and alterations in the spin state, thus influencing interactions with polysulfides and resulting in diverse Li-S bond breaking and lithium migration barriers. Using a carbon-coated Fe/Co electrocatalyst (synthesized using recycled Li-ion battery electrodes as raw materials) at the positive electrode of a Li | |S pouch cell with high sulfur loading and lean electrolyte conditions, we report an initial specific energy of 436 Wh kg−1 (whole mass of the cell) at 67 mA and 25 °C.

Date: 2024
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DOI: 10.1038/s41467-024-52550-9

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