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Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study
Li, Wen1,3; Wu, Guotao1; Chua, Yongshen1,2; Feng, Yuan Ping3; Chen, Ping1
刊名INORGANIC CHEMISTRY
2012-01-02
DOI10.1021/ic200990m
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
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; BRILLOUIN-ZONE INTEGRATIONS ; HYDROGEN STORAGE ; METAL AMIDOBORANES ; LITHIUM AMIDOBORANES ; BORANE ; RELEASE ; ENERGY ; DECOMPOSITION ; POINTS
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.
语种英语
WOS记录号WOS:000298712000017
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142839
专题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
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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.
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