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

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journal contribution
posted on 02.01.2012, 00:00 authored by Wen Li, Guotao Wu, Yongshen Chua, Yuan Ping Feng, Ping Chen
First-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)2·2NH3 or Mg­(NH2BH3)2·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·NH3 will undergo directly dehydrogenation rather than deammoniation at lower temperatures.