DICP OpenIR
Native defects in LiNH2: A first-principles study
Wang, Jianchuan1; Du, Yong1; Xu, Honghui1; Jiang, Chao1; Kong, Yi1; Sun, Lixian2; Liu, Zi-Kui3
Source PublicationPHYSICAL REVIEW B
2011-07-05
DOI10.1103/PhysRevB.84.024107
Volume84Issue:2
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Condensed Matter
WOS Research AreaPhysics
WOS KeywordN-H SYSTEM ; HYDROGEN STORAGE PROPERTIES ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; LITHIUM AMIDE ; MECHANICAL ACTIVATION ; CRYSTAL-STRUCTURE ; LI ; HYDRIDE ; IMIDE
AbstractNative 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.
Language英语
WOS IDWOS:000292384100006
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142518
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
Wang, Jianchuan,Du, Yong,Xu, Honghui,et al. Native defects in LiNH2: A first-principles study[J]. PHYSICAL REVIEW B,2011,84(2).
APA Wang, Jianchuan.,Du, Yong.,Xu, Honghui.,Jiang, Chao.,Kong, Yi.,...&Liu, Zi-Kui.(2011).Native defects in LiNH2: A first-principles study.PHYSICAL REVIEW B,84(2).
MLA Wang, Jianchuan,et al."Native defects in LiNH2: A first-principles study".PHYSICAL REVIEW B 84.2(2011).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, Jianchuan]'s Articles
[Du, Yong]'s Articles
[Xu, Honghui]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, Jianchuan]'s Articles
[Du, Yong]'s Articles
[Xu, Honghui]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, Jianchuan]'s Articles
[Du, Yong]'s Articles
[Xu, Honghui]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

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