Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

	Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems
	Blomqvist, Andreas 1; Araujo, C. Moyses 1,2; Scheicher, Ralph H.1; Srepusharawoot, Pornjuk 1,3; Li, Wen 5; Chen, Ping 4,5,6; Ahuja, Rajeev 1,2
刊名	physical review b
	2010-07-26
卷号	82 期号:2 页码:024304-1-024304-5
通讯作者	rajeev ahuja
产权排序	4;6
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, condensed matter
研究领域[WOS]	physics
关键词[WOS]	molecular-dynamics simulation ; neutron powder diffraction ; conductor lithium nitride ; augmented-wave method ; crystal-structure ; storage ; energy ; li2nh ; water
收录类别	SCI
原文出处	false
语种	英语
WOS记录号	WOS:000280293100001
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/103449]
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.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
推荐引用方式 GB/T 7714	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.
APA	Blomqvist, Andreas.,Araujo, C. Moyses.,Scheicher, Ralph H..,Srepusharawoot, Pornjuk.,Li, Wen.,...&Ahuja, Rajeev.(2010).Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems.physical review b,82(2),024304-1-024304-5.
MLA	Blomqvist, Andreas,et al."Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems".physical review b 82.2(2010):024304-1-024304-5.