中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Native defects in LiNH2: A first-principles study
作者: Wang, Jianchuan1;  Du, Yong1;  Xu, Honghui1;  Jiang, Chao1;  Kong, Yi1;  Sun, Lixian2;  Liu, Zi-Kui3
刊名: PHYSICAL REVIEW B
发表日期: 2011-07-05
DOI: 10.1103/PhysRevB.84.024107
卷: 84, 期:2
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Condensed Matter
研究领域[WOS]: Physics
英文摘要: Native defects in lithium amide (LiNH2), a promising candidate for hydrogen storage, are investigated by first-principles calculations based on density functional theory. We examine the structural properties and formation energies of H-, Li-, and N-related defects in all possible states. We find that the dominant H- and Li-related defects are in charged states, i.e., negatively charged H vacancy (V-H(-)), positively charged H interstitial (H-i(+)), negatively charged Li vacancy (V-Li(-)), and positively charged Li interstitial (I-Li(+)). V-Li(-) and I-Li(+) are present in the highest concentration. The positively charged NH2 vacancy has the lowest formation energy among N-related defects. Furthermore, migration processes of the dominant defects are investigated. V-Li(-) diffuses most rapidly with the lowest migration energy of 0.20 eV. Both formation and migration energies of Li-related dominant defects are found to be lower than those of H-related dominant defects. With an activation energy of 0.72 eV, V-Li(-) is the major diffusive species in LiNH2. Our results further indicate that the formation of H-i is the bottleneck for H transport.
关键词[WOS]: N-H SYSTEM ;  HYDROGEN STORAGE PROPERTIES ;  TOTAL-ENERGY CALCULATIONS ;  WAVE BASIS-SET ;  LITHIUM AMIDE ;  MECHANICAL ACTIVATION ;  CRYSTAL-STRUCTURE ;  LI ;  HYDRIDE ;  IMIDE
语种: 英语
WOS记录号: WOS:000292384100006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142518
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Cent S Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

Recommended Citation:
Wang, Jianchuan,Du, Yong,Xu, Honghui,et al. Native defects in LiNH2: A first-principles study[J]. PHYSICAL REVIEW B,2011,84(2).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Wang, Jianchuan]'s Articles
 [Du, Yong]'s Articles
 [Xu, Honghui]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wang, Jianchuan]‘s Articles
 [Du, Yong]‘s Articles
 [Xu, Honghui]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace