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Native defects in LiNH2: A first-principles study
Wang, Jianchuan1; Du, Yong1; Xu, Honghui1; Jiang, Chao1; Kong, Yi1; Sun, Lixian2; Liu, Zi-Kui3
刊名PHYSICAL REVIEW B
2011-07-05
DOI10.1103/PhysRevB.84.024107
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
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
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.
语种英语
WOS记录号WOS:000292384100006
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142518
专题中国科学院大连化学物理研究所
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
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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).
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