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题名: Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems
作者: Blomqvist, Andreas1;  Araujo, C. Moyses1, 2;  Scheicher, Ralph H.1;  Srepusharawoot, Pornjuk1, 3;  Li, Wen5;  Chen, Ping4, 5, 6;  Ahuja, Rajeev1, 2
通讯作者: Rajeev Ahuja
刊名: PHYSICAL REVIEW B
发表日期: 2010-07-26
DOI: 10.1103/PhysRevB.82.024304
卷: 82, 期:2, 页:024304-1-024304-5
收录类别: SCI
文章类型: Article
部门归属: 19
项目归属: 1901
产权排名: 4;6
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Condensed Matter
研究领域[WOS]: Physics
英文摘要: Materials which possess a high lithium ion conductivity are very attractive for battery and fuel cell applications. Hydrogenation of the fast-ion conductor lithium nitride (Li(3)N) leads to the formation of lithium imide (Li(2)NH) and subsequently of lithium amide (LiNH(2)). Using ab initio molecular dynamics simulations, we carried out a comparative study of the Li diffusion in these three systems. The results demonstrate that hydrogen can work as both promoter and inhibitor of Li mobility, with the lowest transition temperature to the superionic state occurring in Li(2)NH. Furthermore, we show that the creation of Li vacancies strongly affects Li diffusion in Li(3)N, but not so in Li(2)NH. Finally, we explain our findings with the help of a simple model.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATION ;  NEUTRON POWDER DIFFRACTION ;  CONDUCTOR LITHIUM NITRIDE ;  AUGMENTED-WAVE METHOD ;  CRYSTAL-STRUCTURE ;  STORAGE ;  ENERGY ;  LI2NH ;  WATER
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000280293100001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103449
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.Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden
2.Royal Inst Technol KTH, Dept Mat & Engn, SE-10044 Stockholm, Sweden
3.Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand
4.Dalian Inst Chem Phys, Dalian 116023, Peoples R China
5.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
6.Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore

Recommended Citation:
Blomqvist, Andreas,Araujo, C. Moyses,Scheicher, Ralph H.,et al. Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems[J]. PHYSICAL REVIEW B,2010,82(2):024304-1-024304-5.
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