Transition Metal Compounds Family for Li–S Batteries: The DFT‐Guide for Suppressing Polysulfides Shuttle

Qi Liang; Sizhe Wang; Yao Yao; Peng Dong; Haojie Song

doi:10.1002/adfm.202300825

journal article Apr 29, 2023

Transition Metal Compounds Family for Li–S Batteries: The DFT‐Guide for Suppressing Polysulfides Shuttle

Qi Liang

Sizhe Wang

Yao Yao

Peng Dong

Haojie Song

Advanced Functional Materials Vol. 33 No. 32 · Wiley

View at Publisher Save 10.1002/adfm.202300825

Abstract

AbstractLithium–sulfur batteries (LSBs) are considered as one of the best candidates for the next generation of high‐energy‐density storage devices owing to their superior theoretical energy density, high specific capacity, and sufficient sulfur reservoirs. However, the shuttle effect of soluble polysulfides and sluggish LiPSs redox kinetics restrict the further application of LSBs. The polysulfides shuttle effect can be efficiently alleviated and LiPSs conversion kinetics be accelerated by designing optimal transition metal compounds (TMCs) as multifunctional catalyst materials. Herein, recent advances about TMCs in LSBs are systematically summarized and analyzed. First of all, the intrinsic structural characteristics of TMCs and relevant application on their works to the adsorption energies studies are described in detail. Second, the bonding manners and structural properties are analyzed by density functional theory (DFT)‐guided calculations, focusing on the adsorption and diffusion behavior between TMCs and LiPSs. Furthermore, the mechanism of LiPSs redox reaction conversion is studied from kinetics aspects, thus developing the continuous dynamic analysis on “adsorption–diffusion–conversion” toward LiPSs. Eventually, this study particularly highlights the importance of modification engineering and provides a forward‐looking overview for its further application prospects by introduction of the previous advanced studies in LSBs.

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Cited By

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Metrics

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Citations

253

References

Details

Published: Apr 29, 2023
Vol/Issue: 33(32)
License: View

Authors

Q

Qi Liang

School of Materials Science and Engineering Shaanxi Key Laboratory of Green Preparation and Functionalization for Inorganic Materials Shaanxi University of Science & Technology Xi'an 710021 P. R. China

S

Sizhe Wang

School of Materials Science and Engineering Shaanxi Key Laboratory of Green Preparation and Functionalization for Inorganic Materials Shaanxi University of Science & Technology Xi'an 710021 P. R. China; Yangtze Delta Region Institute (Quzhou) University of Electronic Science and Technology of China Quzhou 313001 P. R. China

Y

Yao Yao

National and Local Joint Engineering Research Center of Lithium‐ion Batteries and Materials Preparation Technology Key Laboratory of Advanced Battery Materials of Yunnan Province Faculty of Metallurgical and Energy Engineering Kunming University of Science and Technology Kunming 650093 P. R. China

P

Peng Dong

National and Local Joint Engineering Research Center of Lithium‐ion Batteries and Materials Preparation Technology Key Laboratory of Advanced Battery Materials of Yunnan Province Faculty of Metallurgical and Energy Engineering Kunming University of Science and Technology Kunming 650093 P. R. China

H

Haojie Song

School of Materials Science and Engineering Shaanxi Key Laboratory of Green Preparation and Functionalization for Inorganic Materials Shaanxi University of Science & Technology Xi'an 710021 P. R. China

Funding

National Natural Science Foundation of China Award: 52202104

China Postdoctoral Science Foundation Award: 2021T140433

Natural Science Foundation of Zhejiang Province Award: LZY23B030002

Natural Science Foundation of Shaanxi Province Award: 2019JZ‐24

Cite This Article

Qi Liang, Sizhe Wang, Yao Yao, et al. (2023). Transition Metal Compounds Family for Li–S Batteries: The DFT‐Guide for Suppressing Polysulfides Shuttle. Advanced Functional Materials, 33(32). https://doi.org/10.1002/adfm.202300825

Transition Metal Compounds Family for Li–S Batteries: The DFT‐Guide for Suppressing Polysulfides Shuttle

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