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学科主题: 物理化学
题名: Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide
作者: Li, Wen1, 2;  Wu, Guotao1;  Xiong, Zhitao1;  Feng, Yuan Ping2;  Chen, Ping1
通讯作者: 陈萍
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2012
DOI: 10.1039/c2cp23636b
卷: 14, 期:5, 页:1596-1606
收录类别: SCI
文章类型: Article
部门归属: DNL19
项目归属: DNL1901
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: In this study, both experimental ionic conductivity measurements and the first-principles simulations are employed to investigate the Li+ ionic diffusion properties in lithium-based imides (Li2NH, Li2Mg(NH)(2) and Li2Ca(NH)(2)) and lithium amide (LiNH2). The experimental results show that Li+ ions present superionic conductivity in Li2NH (2.54 x 10(-4) S cm(-1)) and moderate ionic conductivity in Li2Ca(NH)(2) (6.40 x 10(-6) S cm(-1)) at room temperature; while conduction of Li+ ions is hardly detectable in Li2Mg(NH)(2) and LiNH2 at room temperature. The simulation results indicate that Li+ ion diffusion in Li2NH may be mediated by Frenkel pair defects or charged vacancies, and the diffusion pathway is more likely via a series of intermediate jumps between octahedral and tetrahedral sites along the [001] direction. The calculated activation energy and pre-exponential factor for Li+ ion conduction in Li2NH are well comparable with the experimentally determined values, showing the consistency of experimental and theoretical investigations. The calculation of the defect formation energy in LiNH2 reveals that Li defects are difficult to create to mediate the Li+ ion diffusion, resulting in the poor Li+ ion conduction in LiNH2 at room temperature.
关键词[WOS]: N-H SYSTEM ;  HYDROGEN STORAGE ;  CRYSTAL-STRUCTURE ;  SOLID ELECTROLYTES ;  SINGLE-CRYSTALS ;  NITRIDE ;  ENERGY ;  CONDUCTORS ;  STATE ;  1ST-PRINCIPLES
语种: 英语
WOS记录号: WOS:000299113000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118264
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.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

Recommended Citation:
Li, Wen,Wu, Guotao,Xiong, Zhitao,et al. Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2012,14(5):1596-1606.
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