Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3
文献类型：期刊论文
| 作者 | Li, Wen2; Scheicher, Ralph H.3; Araujo, C. Moyses3; Wu, Guotao1; Blomqvist, Andreas3; Wu, Chenzhang1; Ahuja, Rajeev3; Feng, Yuan Ping2; Chen, Ping1 |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2010-11-11 |
| 卷号 | 114期号:44页码:19089-19095 |
| 英文摘要 | lithium amidoborane-ammonia borane (linh2bh3 center dot nh3bh3, liab center dot ab for short) was synthesized recently. compared with lithium amidoborane (linh2bh3, liab for short) and ammonia borane (nh3bh3, ab for short), this new ammonia borane derivative has better dehydrogenation kinetics and releases 14.8 wt % hydrogen with peak temperatures at ca. 80 and 140 degrees c, respectively. in this report, first-principles calculations were employed to reveal the differences in dehydrogenation properties of ab, liab, and liab center dot ab. furthermore, we attempted to correlate the crystal structure and electronic properties with dehydrogenation performance. the results show that li+ cations play similar roles in liab center dot ab as in liab in destabilizing the b-h and n-h bonds, and the mechanism of the first-step dehydrogenation of liab center dot ab is likely via the dissociation and combination of hydridic h delta-(b) from liab molecule and protonic h delta+(n) from the adjacent ab molecule, rather than from the [liab] or [ab] layer alone, resulting in the desorption of h-2 at lower temperatures. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | initio direct dynamics ; ammonia-borane ; hydrogen storage ; lithium ; amidoboranes ; release ; h-2 ; transition ; bonds ; dft |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000283703500045 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142271]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore 3.Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden |
| 推荐引用方式 GB/T 7714 | Li, Wen,Scheicher, Ralph H.,Araujo, C. Moyses,et al. Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3[J]. journal of physical chemistry c,2010,114(44):19089-19095. |
| APA | Li, Wen.,Scheicher, Ralph H..,Araujo, C. Moyses.,Wu, Guotao.,Blomqvist, Andreas.,...&Chen, Ping.(2010).Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3.journal of physical chemistry c,114(44),19089-19095. |
| MLA | Li, Wen,et al."Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3".journal of physical chemistry c 114.44(2010):19089-19095. |
入库方式： OAI收割
来源：大连化学物理研究所
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