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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
Source PublicationINORGANIC CHEMISTRY
2012-01-02
DOI10.1021/ic200990m
Volume51Issue:1Pages:76-87
Indexed BySCI
SubtypeArticle
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; BRILLOUIN-ZONE INTEGRATIONS ; HYDROGEN STORAGE ; METAL AMIDOBORANES ; LITHIUM AMIDOBORANES ; BORANE ; RELEASE ; ENERGY ; DECOMPOSITION ; POINTS
AbstractFirst-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.
Language英语
WOS IDWOS:000298712000017
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142839
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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