DICP OpenIR
Subject Area物理化学
Li+ ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide
Li, Wen1,2; Wu, Guotao1; Xiong, Zhitao1; Feng, Yuan Ping2; Chen, Ping1; Chen P(陈萍)
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
DOI10.1039/c2cp23636b
Volume14Issue:5Pages:1596-1606
Indexed BySCI
SubtypeArticle
DepartmentDNL19
Funding ProjectDNL1901
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordN-H SYSTEM ; HYDROGEN STORAGE ; CRYSTAL-STRUCTURE ; SOLID ELECTROLYTES ; SINGLE-CRYSTALS ; NITRIDE ; ENERGY ; CONDUCTORS ; STATE ; 1ST-PRINCIPLES
AbstractIn 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.
Language英语
WOS IDWOS:000299113000008
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/118264
Collection中国科学院大连化学物理研究所
Corresponding AuthorChen P(陈萍)
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
Recommended Citation
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,&陈萍.(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.
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