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学科主题: 物理化学
题名: Dehydrogenation Mechanism of Monoammoniated Lithium Amidoborane [Li(NH3)NH2BH3]
作者: Bhattacharya, S.1;  Xiong, Zhitao2;  Wu, Guotao2;  Chen, Ping2;  Feng, Y. P.3;  Majumder, C.4;  Das, G. P.1
通讯作者: GPDas
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2012-04-26
DOI: 10.1021/jp210315u
卷: 116, 期:16, 页:8859-8864
收录类别: SCI
文章类型: Article
部门归属: DNL19
项目归属: DNL1901
产权排名: 2,2
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Monoammoniated lithium amidoborane has been experimentally synthesized. When this is heated to a temperature of 40-55 degrees C, this releases 9-11 wt % hydrogen. First-principles density functional calculations have been carried out to understand the underlying mechanism of dehydrogenation. Theoretical results predict that the reaction is a three-step process; each step consists of 3.7, 3.9, and 4.0 wt % H-2 uptake with an altogether capacity of 12 wt % dehydrogenation. Whereas the first dehydrogenation is a direct interaction between lithium amidoborane and NH3 monomers, the subsequent reaction steps lead to further dehydrogenation, provided that the activation barrier falls within reasonable limits, and this has been achieved by forming higher-order nanoclusters of [Li(NH2)NH2BH3](n).
关键词[WOS]: DENSITY-FUNCTIONAL THERMOCHEMISTRY ;  HYDROGEN STORAGE ;  AMMONIA ;  COMPLEXES ;  BORANE
语种: 英语
WOS记录号: WOS:000303173900001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118042
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.Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India
2.Dalian Inst Chem Phys, Dalian, Peoples R China
3.Natl Univ Singapore, Dept Phys, Singapore 117548, Singapore
4.Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India

Recommended Citation:
Bhattacharya, S.,Xiong, Zhitao,Wu, Guotao,et al. Dehydrogenation Mechanism of Monoammoniated Lithium Amidoborane [Li(NH3)NH2BH3][J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(16):8859-8864.
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