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Simultaneous Anionic and Cationic Redox in the Mo3S11 Polymer Electrode of a Sodium-Ion Battery

  • Nguyen T. Hung*
    Nguyen T. Hung
    Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, Sendai 980-8578, Japan
    Department of Physics, Tohoku University, Sendai 980-8578, Japan
    *E-mail: [email protected] (N.T.H.).
  • Li-Chang Yin*
    Li-Chang Yin
    Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China
    *E-mail: [email protected] (L.-C.Y.).
    More by Li-Chang Yin
  • Phong D. Tran
    Phong D. Tran
    University of Science and Technology of Hanoi, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Hanoi, Vietnam
  • , and 
  • Riichiro Saito
    Riichiro Saito
    Department of Physics, Tohoku University, Sendai 980-8578, Japan
Cite this: J. Phys. Chem. C 2019, 123, 51, 30856–30862
Publication Date (Web):December 3, 2019
https://doi.org/10.1021/acs.jpcc.9b09325
Copyright © 2019 American Chemical Society

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    Abstract

    Abstract Image

    Using the density functional theory (DFT) calculations, we investigate the molybdenum sulfide polymer (Mo3S11) as an electrode for the sodium-ion battery. The ionic ordering of NaxMo3S11 in the ground-state structures is determined by the DFT method. During the intercalation process of Na ions, we find that the NaxMo3S11 structure exhibits a two-step reaction pathway involving both cationic and anionic redox reactions for Mo and S, respectively. In the first step, an initial anionic redox (S2)2– → S2– (1 ≤ x ≤ 4) occurs, while in the second step, both anionic and cationic redoxes of (S2)2– → S2– and Mo4+ → Mo3+ (4 < x ≤ 17) occur simultaneously. In total, the NaxMo3S11 electrode can store up to 17 Na ions with a predicted capacity of 711 mA h/g. Moreover, a semiconductor-to-metal transition is observed during the cationic/anionic redox due to the appearance of mid-gap states. Mo3S11 thus is predicted to be a promising one-dimensional polymer electrode for the sodium-ion battery.

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    Cited By

    This article is cited by 9 publications.

    1. Qianqian Song, Ziyang Wu, Yun‐Xiao Wang, Shi Xue Dou, Jianping Yang. Multielectron Conversion: Peculiar Transition Metal Sulfides with Mixed Vulcanized States toward High‐Capacity Metal‐Ion Storage. Advanced Energy Materials 2023, 13 (26) https://doi.org/10.1002/aenm.202300739
    2. A H Amri, A Azhar, A B Cahaya, E Suprayoga, M A Majidi. First-principles study of Na insertion in V 2 O 5 for sodium-ion-based battery cathode. Journal of Physics: Conference Series 2023, 2498 (1) , 012037. https://doi.org/10.1088/1742-6596/2498/1/012037
    3. Zhongqiu Tong, Hui Wang, Tianxing Kang, Yan Wu, Zhiqiang Guan, Fan Zhang, Yongbing Tang, Chun-Sing Lee. Ionic covalent organic frameworks with tailored anionic redox chemistry and selective ion transport for high-performance Na-ion cathodes. Journal of Energy Chemistry 2022, 75 , 441-447. https://doi.org/10.1016/j.jechem.2022.05.044
    4. Cheng Chang, Longlu Wang, Lingbin Xie, Weiwei Zhao, Shujuan Liu, Zechao Zhuang, Shijie Liu, Jianmin Li, Xia Liu, Qiang Zhao. Amorphous molybdenum sulfide and its Mo-S motifs: Structural characteristics, synthetic strategies, and comprehensive applications. Nano Research 2022, 15 (9) , 8613-8635. https://doi.org/10.1007/s12274-022-4507-z
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    7. Qi Zhu, Jiande Wang, Xuelian Liu, Neil Ebejer, Darsi Rambabu, Alexandru Vlad. Mixed Anionic and Cationic Redox Chemistry in a Tetrathiomolybdate Amorphous Coordination Framework. Angewandte Chemie International Edition 2020, 59 (38) , 16579-16586. https://doi.org/10.1002/anie.202004587
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    9. Qi Zhu, Jiande Wang, Xuelian Liu, Neil Ebejer, Darsi Rambabu, Alexandru Vlad. Mixed Anionic and Cationic Redox Chemistry in a Tetrathiomolybdate Amorphous Coordination Framework. Angewandte Chemie 2020, https://doi.org/10.1002/ange.202004587

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