DICP OpenIR
Mo-S-I Nanowires: A Promising Anode Material for Lithium-Ion Batteries. A First-Prhiciples Study
Wen, Shu-hao2; Hou, Z. F.1; Han, Ke-Li2
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2009-10-22
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
关键词[WOS]MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; MO6S3I6 NANOWIRES ; NANOTUBE ROPES ; FIELD-EMISSION ; SADDLE-POINTS ; ELECTRODES
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.
语种英语
WOS记录号WOS:000270671100063
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141559
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Wen, Shu-hao,Hou, Z. F.,&Han, Ke-Li.(2009).Mo-S-I Nanowires: A Promising Anode Material for Lithium-Ion Batteries. A First-Prhiciples Study.JOURNAL OF PHYSICAL CHEMISTRY C,113(42),18436-18440.
MLA Wen, Shu-hao,et al."Mo-S-I Nanowires: A Promising Anode Material for Lithium-Ion Batteries. A First-Prhiciples Study".JOURNAL OF PHYSICAL CHEMISTRY C 113.42(2009):18436-18440.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wen, Shu-hao]的文章
[Hou, Z. F.]的文章
[Han, Ke-Li]的文章
百度学术
百度学术中相似的文章
[Wen, Shu-hao]的文章
[Hou, Z. F.]的文章
[Han, Ke-Li]的文章
必应学术
必应学术中相似的文章
[Wen, Shu-hao]的文章
[Hou, Z. F.]的文章
[Han, Ke-Li]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。