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Recent Advances of Metal Groups and Their Heterostructures as Catalytic Materials for Lithium-Sulfur Battery Cathodes

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Abstract

Lithium-sulfur (Li-S) batteries have an extremely high theoretical capacity and energy density and are considered to be among the highly promising energy storage systems for the next generation. However, the slow redox kinetics of sulfur and the "shuttle effect" caused by lithium polysulfides (LiPSs) result in batteries with extremely low coulombic efficiency and poor cycling stability, which severely hinders the commercialization of Li-S batteries. Up to date, numerous works have shown that the introduction of polar catalytic materials into the cathode is an effective strategy to improve battery performance, especially metal-based compounds, which not only strongly anchor LiPSs and suppress the shuttle effect, but also accelerate the redox process of sulfur. Theoretical calculations, especially the most widely applicable density functional theory (DFT) calculation, play an indispensable role in understanding the anchoring and conversion behavior of LiPSs on substrates, and it can predict the potential performance of materials and provide strategies for the rational design of LiPS anchoring materials. Based on this perspective, this paper highlights the DFT work conducted on this topic for metal compound materials, and reviews their recent progress as catalytic materials for Li-S battery cathodes, including metal oxides, metal sulfides, metal selenides, metal carbides, metal nitrides, other metal compounds and the composed heterostructures. Finally, we summarize the research directions and challenges of polar material applications and put forward personal suggestions, aiming to provide guidance for the wider application of metal compounds in the Li-S battery field.

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Acknowledgments

The authors gratefully acknowledge financial support from the National Natural Science Foundation of China (51702257), Natural Science Foundation Research Project of Shaanxi Province (2022JQ-109) and Postgraduate Innovation and Practical Ability Training Program of Xi'an Shiyou University (YCS20211064).

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Authors and Affiliations

  1. College of New Energy, Xi’an Shiyou University, Xi’an, China

    Jiaxuan Wang, Lei Wang, Zhao Li, Jiaying Bi & Haiyang Song

  2. College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an, China

    Jiaxuan Wang

  3. Wenzhou Institute of Industry and Science, Wenzhou, China

    Qiong Shi

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Contributions

Jiaxuan Wang, Data Curation, Formal analysis and Writing—Original Draft. Lei Wang, Conceptualization, Supervision and Writing—Review & Editing. Zhao Li, Supervision and Writing—Review & Editing. Jiaying Bi, Visualization and Writing—Review & Editing. Qiong Shi, Writing—Review & Editing. Haiyang Song, Resources and Project administration.

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Wang, J., Wang, L., Li, Z. et al. Recent Advances of Metal Groups and Their Heterostructures as Catalytic Materials for Lithium-Sulfur Battery Cathodes. J. Electron. Mater. 52, 3526–3548 (2023). https://doi.org/10.1007/s11664-023-10355-4

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