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

Nguyen T. Hung, Li Chang Yin, Phong D. Tran, Riichiro Saito

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7 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)30856-30862
Number of pages7
JournalJournal of Physical Chemistry C
Issue number51
Publication statusPublished - 2019 Dec 26


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