Role of NH3 in the Dehydrogenation of Calcium Amidoborane Ammoniate and Magnesium Amidoborane Ammoniate: A First-Principles Study

详细信息    查看全文

• 作者：Wen Li ; Guotao Wu ; Yongshen Chua ; Yuan Ping Feng ; Ping Chen
• 刊名：Inorganic Chemistry
• 出版年：2012
• 出版时间：January 2, 2012
• 年：2012
• 卷：51
• 期：1
• 页码：76-87
• 全文大小：790K
• 年卷期：v.51,no.1(January 2, 2012)
• ISSN：1520-510X

文摘

First-principles calculations show that [NH₃] molecules play crucial roles as both activator for the break-up of B鈥揌 bond and supplier of protic H for the establishment of dihydrogen bonding, which could facilitate the dehydrogenation of Ca(NH₂BH₃)₂路2NH₃ or Mg(NH₂BH₃)₂路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路NH₃ will undergo directly dehydrogenation rather than deammoniation at lower temperatures.