Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide

	Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide
	Li, Wen 1,2; Wu, Guotao 1; Xiong, Zhitao 1; Feng, Yuan Ping 2; Chen, Ping 1
刊名	physical chemistry chemical physics
	2012
卷号	14 期号:5 页码:1596-1606
通讯作者	陈萍
产权排序	1,1
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.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	n-h system ; hydrogen storage ; crystal-structure ; solid electrolytes ; single-crystals ; nitride ; energy ; conductors ; state ; 1st-principles
收录类别	SCI
语种	英语
WOS记录号	WOS:000299113000008
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/118264]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Li, Wen,Wu, Guotao,Xiong, Zhitao,Feng, Yuan Ping,&Chen, Ping.(2012).Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide.physical chemistry chemical physics,14(5),1596-1606.
MLA	Li, Wen,et al."Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide".physical chemistry chemical physics 14.5(2012):1596-1606.