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题名: Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study
作者: Li, Wen1, 3;  Wu, Guotao1;  Chua, Yongshen1, 2;  Feng, Yuan Ping3;  Chen, Ping1
刊名: INORGANIC CHEMISTRY
发表日期: 2012-01-02
DOI: 10.1021/ic200990m
卷: 51, 期:1, 页:76-87
收录类别: SCI
文章类型: Article
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
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.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  BRILLOUIN-ZONE INTEGRATIONS ;  HYDROGEN STORAGE ;  METAL AMIDOBORANES ;  LITHIUM AMIDOBORANES ;  BORANE ;  RELEASE ;  ENERGY ;  DECOMPOSITION ;  POINTS
语种: 英语
WOS记录号: WOS:000298712000017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142839
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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