Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study
文献类型：期刊论文
| 作者 | Li, Wen1,3; Wu, Guotao1; Chua, Yongshen1,2; Feng, Yuan Ping3; Chen, Ping1 |
| 刊名 | inorganic chemistry
 |
| 出版日期 | 2012-01-02 |
| 卷号 | 51期号:1页码:76-87 |
| 英文摘要 | first-principles calculations show that [nh3] molecules play crucial roles as both activator for the break-up of b-h bond and supplier of protic h for the establishment of dihydrogen bonding, which could facilitate the dehydrogenation of ca(nh2bh3)(2)center dot 2nh(3) or mg(nh2bh3)(2)center dot nh3 occurring at lower temperatures compared to those of ca(nh2bh3)(2) and mg(nh2bh3)(2). moreover, the calculations of helmholtz free energy and [nh3] molecule removal energy evidence that coordination between [nh3] and mg cation is stronger than that between [nh3] and ca cation; therefore, mg(nh2bh3)(2)center dot nh3 will undergo directly dehydrogenation rather than deammoniation at lower temperatures. |
| 类目[WOS] | chemistry, inorganic & nuclear |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | generalized gradient approximation ; brillouin-zone integrations ; hydrogen storage ; metal amidoboranes ; lithium amidoboranes ; borane ; release ; energy ; decomposition ; points |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000298712000017 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142839]  |
| 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 Chem, Singapore 117542, Singapore 3.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore |
| 推荐引用方式 GB/T 7714 | Li, Wen,Wu, Guotao,Chua, Yongshen,et al. Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study[J]. inorganic chemistry,2012,51(1):76-87. |
| APA | Li, Wen,Wu, Guotao,Chua, Yongshen,Feng, Yuan Ping,&Chen, Ping.(2012).Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study.inorganic chemistry,51(1),76-87. |
| MLA | Li, Wen,et al."Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study".inorganic chemistry 51.1(2012):76-87. |
入库方式： OAI收割
来源：大连化学物理研究所
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