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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 AuthorHung, Nguyen T.(nguyen@flex.phys.tohoku.ac.jp) ; Yin, Li-Chang(lcyin@imr.ac.cn)
2019-12-26
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume123Issue:51Pages:30856-30862
AbstractUsing 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 OrganizationFrontier Research Institute for Interdisciplinary Sciences, Tohoku University ; JSPS KAKENHI ; National Natural Science Fund of China (NSFC) ; National Foundation for Science and Technology Development
DOI10.1021/acs.jpcc.9b09325
Indexed BySCI
Language英语
Funding ProjectFrontier 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 AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000505632900012
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136760
Collection中国科学院金属研究所
Corresponding AuthorHung, Nguyen T.; Yin, Li-Chang
Affiliation1.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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