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题名: Mo-S-I Nanowires: A Promising Anode Material for Lithium-Ion Batteries. A First-Prhiciples Study
作者: Wen, Shu-hao2;  Hou, Z. F.1;  Han, Ke-Li2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2009-10-22
卷: 113, 期:42, 页:18436-18440
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: One of the important issues in the development of new Li-ion battery technologies is to seek electrode materials with higher energy densities and a charge-discharge. Using the principles calculations based on density functional theory, we systematically study the lithium interaction with the recently reported inorganic Mo(12)S(9)I(9) nanowires. Eleven initial Li positions are optimized to identify the rich energetically preferable sites for Li adsorption in the nanowire at the sulfur bridge planes and on the nanowire between dressing S and I atoms, The charge density and the electronic band structure are calculated to investigate die Li-host physics, Using the climbing image nudged elastic band method, we obtain that the diffusion barrier for Li migration into the Mo(12)S(9)I(9) nanowire is 0.86 eV, which is far lower than that of Li diffusion into the carbon nanotube through the sidewall (about 10 eV [Meunier et al. Phys. Rev. Lett. 2002, 88, 075506]). These results indicate that the Mo(12)S(9)I(9) nanowire will be a promising candidate material for anodes in Li-ion battery application.
关键词[WOS]: MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  MO6S3I6 NANOWIRES ;  NANOTUBE ROPES ;  FIELD-EMISSION ;  SADDLE-POINTS ;  ELECTRODES
语种: 英语
WOS记录号: WOS:000270671100063
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141559
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wen, Shu-hao,Hou, Z. F.,Han, Ke-Li. Mo-S-I Nanowires: A Promising Anode Material for Lithium-Ion Batteries. A First-Prhiciples Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(42):18436-18440.
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