| Simultaneous Anionic and Cationic Redox in the Mo3S11 Polymer Electrode of a Sodium-Ion Battery | |
| Hung, Nguyen T.1,4; Yin, Li-Chang2; Tran, Phong D.3; Saito, Riichiro4 | |
| Corresponding Author | Hung, Nguyen T.(nguyen@flex.phys.tohoku.ac.jp) ; Yin, Li-Chang(lcyin@imr.ac.cn) |
| 2019-12-26 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| ISSN | 1932-7447 |
| Volume | 123Issue:51Pages:30856-30862 |
| Abstract | 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 (S-2)(2-)-> S-2 (1 <= x <= 4) occurs, while in the second step, both anionic and cationic redoxes of (S-2)(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. |
| Funding Organization | Frontier Research Institute for Interdisciplinary Sciences, Tohoku University ; JSPS KAKENHI ; National Natural Science Fund of China (NSFC) ; National Foundation for Science and Technology Development |
| DOI | 10.1021/acs.jpcc.9b09325 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Frontier Research Institute for Interdisciplinary Sciences, Tohoku University ; JSPS KAKENHI[JP18H01810] ; National Natural Science Fund of China (NSFC)[51972312] ; National Natural Science Fund of China (NSFC)[51472249] ; National Foundation for Science and Technology Development[103.99-2015.46] |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000505632900012 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/136760 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Hung, Nguyen T.; Yin, Li-Chang |
| Affiliation | 1.Tohoku Univ, Frontier Res Inst Interdisciplinary Sci, Sendai, Miyagi 9808578, Japan 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 3.Univ Sci & Technol Hanoi, Vietnam Acad Sci & Technol, 18 Hoang Quoc Viet, Hanoi, Vietnam 4.Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan |
| Recommended Citation GB/T 7714 | Hung, Nguyen T.,Yin, Li-Chang,Tran, Phong D.,et al. Simultaneous Anionic and Cationic Redox in the Mo3S11 Polymer Electrode of a Sodium-Ion Battery[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(51):30856-30862. |
| APA | Hung, Nguyen T.,Yin, Li-Chang,Tran, Phong D.,&Saito, Riichiro.(2019).Simultaneous Anionic and Cationic Redox in the Mo3S11 Polymer Electrode of a Sodium-Ion Battery.JOURNAL OF PHYSICAL CHEMISTRY C,123(51),30856-30862. |
| MLA | Hung, Nguyen T.,et al."Simultaneous Anionic and Cationic Redox in the Mo3S11 Polymer Electrode of a Sodium-Ion Battery".JOURNAL OF PHYSICAL CHEMISTRY C 123.51(2019):30856-30862. |
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