催化作用
氢气储存
脱氢
碳纤维
氢
碳纳米管
纳米材料
化学
离子键合
锂(药物)
化学工程
材料科学
纳米技术
计算化学
有机化学
离子
复合数
复合材料
内分泌学
工程类
医学
作者
Polly A. Berseth,Andrew Harter,Ragaiy Zidan,Andreas Blomqvist,C. Moysés Araújo,Ralph H. Scheicher,Rajeev Ahuja,P. Jena
出处
期刊:Nano Letters
[American Chemical Society]
日期:2009-03-03
卷期号:9 (4): 1501-1505
被引量:207
摘要
A synergistic approach involving experiment and first-principles theory not only shows that carbon nanostructures can be used as catalysts for hydrogen uptake and release in complex metal hydrides such as sodium alanate, NaAlH4, but also provides an unambiguous understanding of how the catalysts work. Here we show that the stability of NaAlH4 originates with the charge transfer from Na to the AlH4 moiety, resulting in an ionic bond between Na+ and AlH4− and a covalent bond between Al and H. Interaction of NaAlH4 with an electronegative substrate such as carbon fullerene or nanotube affects the ability of Na to donate its charge to AlH4, consequently weakening the Al−H bond and causing hydrogen to desorb at lower temperatures as well as facilitating the absorption of H2 to reverse the dehydrogenation reaction. In addition, based on our experimental observations and theoretical calculations it appears the curvature of the carbon nanostructure plays a role in the catalytic process. Ab initio molecular dynamics simulation further reveals the time evolution of the charge transfer process.
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