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学科主题: 物理化学
题名: Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate
作者: Chua, Yong Shen1, 2;  Li, Wen3;  Shaw, Wendy J.4;  Wu, Guotao1;  Autrey, Tom4;  Xiong, Zhitao1;  Wong, Ming Wah2;  Chen, Ping1
通讯作者: 吴国涛 ;  熊智涛
关键词: ab initio calculations ;  boranes ;  dehydrogenation ;  isotopic labeling ;  reaction mechanisms
刊名: CHEMSUSCHEM
发表日期: 2012
DOI: 10.1002/cssc.201100523
卷: 5, 期:5, 页:927-931
收录类别: SCI
文章类型: Article
部门归属: DNL19
项目归属: DNL1901
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Possessing high H2 capacities and interesting dehydrogenation behavior, metal amidoborane ammoniates were prepared by reacting Ca(NH2)2, MgNH, and LiNH2 with ammonia borane to form Ca(NH2BH3)(2).2?NH3, Mg(NH2BH3)(2).NH3, and Li(NH2BH3)(2).NH3 (LiAB.NH3). Insight into the mechanisms of amidoborane ammoniate formation and dehydrogenation was obtained by using isotopic labeling techniques. Selective 15N and 2H labeling showed that the formation of the ammoniate occurs via the transfer of one H(N) from ammonia borane to the [NH2]- unit in Ca(NH2)2 giving rise to NH3 and [NH2BH3]-. Supported by theoretical calculations, it is suggested that the improved dehydrogenation properties of metal amidoborane ammoniates compared to metal amidoboranes are a result of the participation of a strong dihydrogen bond between the NH3 molecule and [NH2BH3]-. Our study elucidates the reaction pathway involved in the synthesis and dehydrogenation of Ca(NH2BH3)(2).2?NH3, and clarifies our understanding of the role of NH3, that is, it is not only involved in stabilizing the structure, but also in improving the dehydrogenation properties of metal amidoboranes.
关键词[WOS]: HYDROGEN STORAGE MATERIAL ;  METAL AMIDOBORANES ;  LITHIUM HYDRIDE ;  RELEASE ;  AMIDOTRIHYDROBORATE ;  ALKALI ;  ENERGY
语种: 英语
WOS记录号: WOS:000303854800016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118200
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.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
4.Pacific NW Natl Lab, Richland, WA 99354 USA

Recommended Citation:
Chua, Yong Shen,Li, Wen,Shaw, Wendy J.,et al. Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate[J]. CHEMSUSCHEM,2012,5(5):927-931.
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