Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materials

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• 作者：Elena I. Davydova ; Anna S. Lisovenko and Alexey Y. Timoshkin
• 刊名：Journal of Computational Chemistry
• 出版年：2017
• 出版时间：March 15, 2017
• 年：2017
• 卷：38
• 期：7
• 页码：401-405
• 全文大小：356K
• ISSN：1096-987X

文摘

Complex beryllium amidoboranes M_x[Be(NH₂BH₃)_x+2] (M = Li-Cs, x = 1,2) have been computationally studied at M06-2X/def2-TZVPPD//B3LYP/def2-TZVPPD level of theory. Compounds are predicted to be stable at room temperature but release H₂ on heating. Agostic Be…HB bonds play an important role in stabilization of oligomeric beryllium imidoboranes. Polymeric imidoborane, hydrogen, and ammonia are expected as major thermal decomposition products of complex beryllium amidoboranes. Ammonia evolution is predicted to proceed at slightly higher temperatures than hydrogen evolution. Based on thermodynamic analysis, Li[Be(NH₂BH₃)₃] and Li₂[Be(NH₂BH₃)₄] are the most perspective synthetic targets. Synthetic approaches to these potentially efficient hydrogen storage materials have been proposed.