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

doi:10.1021/acs.jpcc.9b09325

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	Simultaneous Anionic and Cationic Redox in the Mo3S11 Polymer Electrode of a Sodium-Ion Battery
	Hung, Nguyen T.1,2; Yin, Li-Chang 3; Tran, Phong D.4; Saito, Riichiro 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2019-12-26
卷号	123 期号:51 页码:30856-30862
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.9b09325
通讯作者	Hung, Nguyen T.(nguyen@flex.phys.tohoku.ac.jp) ; Yin, Li-Chang(lcyin@imr.ac.cn)
英文摘要	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.
资助项目	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研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000505632900012
资助机构	Frontier Research Institute for Interdisciplinary Sciences, Tohoku University ; JSPS KAKENHI ; National Natural Science Fund of China (NSFC) ; National Foundation for Science and Technology Development
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/136759]
专题	金属研究所_中国科学院金属研究所
通讯作者	Hung, Nguyen T.; Yin, Li-Chang
作者单位	1.Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan 2.Tohoku Univ, Frontier Res Inst Interdisciplinary Sci, Sendai, Miyagi 9808578, Japan 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 4.Univ Sci & Technol Hanoi, Vietnam Acad Sci & Technol, 18 Hoang Quoc Viet, Hanoi, Vietnam
推荐引用方式 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.