4.8 Article

Alkali and Alkaline-Earth Metal Amidoboranes: Structure, Crystal Chemistry, and Hydrogen Storage Properties

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 130, 期 44, 页码 14834-14839

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AMER CHEMICAL SOC
DOI: 10.1021/ja806243f

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  1. DOE [DE-FG02-08ER46522]

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Alkali- and alkaline-earth metal amicloboranes are a new class of compounds with rarely observed [NH2BH3](-) units. LiNH2BH3 and solvent-containing Ca(NH2BH3)(2).THF have been recently reported to significantly improve the dehydrogenation properties of ammonia borane. Therefore, metal amicloboranes, with accelerated desorption kinetics and suppressed toxic borazine, are of great interest for their potential applications for hydrogen storage. In this work, we successfully determined the structures of LiNH2BH3 and Ca(NH2BH3)(2) using a combined X-ray diffraction and first-principles molecular dynamics simulated annealing method. Through detailed structural analysis and first-principles electronic structure calculations the improved dehydrogenation properties are attributed to the different bonding nature and reactivity of the metal amicloboranes compared to NH3BH3.

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