Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems
文献类型：期刊论文
| 作者 | Blomqvist, Andreas1; Araujo, C. Moyses1,2; Scheicher, Ralph H.1; Srepusharawoot, Pornjuk1,3; Li, Wen5; Chen, Ping4,5,6; Ahuja, Rajeev1,2 |
| 刊名 | physical review b
 |
| 出版日期 | 2010-07-26 |
| 卷号 | 82期号:2页码:024304-1-024304-5 |
| 产权排序 | 4;6 |
| 通讯作者 | rajeev ahuja |
| 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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