Native defects in LiNH2: A first-principles study
文献类型：期刊论文
| 作者 | Wang, Jianchuan1; Du, Yong1; Xu, Honghui1; Jiang, Chao1; Kong, Yi1; Sun, Lixian2; Liu, Zi-Kui3 |
| 刊名 | physical review b
 |
| 出版日期 | 2011-07-05 |
| 卷号 | 84期号:2 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000292384100006 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142518]  |
| 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.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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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