Dehydrogenation Mechanism of Monoammoniated Lithium Amidoborane [Li(NH3)NH2BH3]

详细信息    查看全文

• 作者：S. Bhattacharya ; Zhitao Xiong ; Guotao Wu ; Ping Chen ; Y. P. Feng ; C. Majumder ; G. P. Das
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：April 26, 2012
• 年：2012
• 卷：116
• 期：16
• 页码：8859-8864
• 全文大小：274K
• 年卷期：v.116,no.16(April 26, 2012)
• ISSN：1932-7455

文摘

Monoammoniated lithium amidoborane has been experimentally synthesized. When this is heated to a temperature of 40鈥?5 掳C, this releases 9鈥?1 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 % H₂ 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.