Mpourmpakis Giannis, Tylianakis Emmanuel, Froudakis George E
Department of Chemistry, University of Crete, Heraklion, Crete, Greece.
Nano Lett. 2007 Jul;7(7):1893-7. doi: 10.1021/nl070530u. Epub 2007 Jun 20.
A multiscale theoretical approach was used for the investigation of hydrogen storage in the recently synthesized carbon nanoscrolls. First, ab initio calculations at the density functional level of theory (DFT) were performed in order to (a) calculate the binding energy of H2 molecules at the walls of nanoscrolls and (b) fit the parameters of the interatomic potential used in Monte Carlo simulations. Second, classical Monte Carlo simulations were performed for estimating the H2 storage capacity of "experimental size" nanoscrolls containing thousands of atoms. Our results show that pure carbon nanoscrolls cannot accumulate hydrogen because the interlayer distance is too small. However, an opening of the spiral structure to approximately 7 A followed by alkali doping can make them very promising materials for hydrogen storage application, reaching 3 wt % at ambient temperature and pressure.
一种多尺度理论方法被用于研究最近合成的碳纳米卷中的储氢情况。首先，进行了密度泛函理论（DFT）水平的从头算计算，以便（a）计算纳米卷壁上H₂分子的结合能，以及（b）拟合蒙特卡罗模拟中使用的原子间势参数。其次，进行了经典蒙特卡罗模拟，以估计包含数千个原子的“实验尺寸”纳米卷的H₂存储容量。我们的结果表明，纯碳纳米卷不能储存氢，因为层间距离太小。然而，将螺旋结构打开至约7 Å然后进行碱掺杂，可以使它们成为储氢应用中非常有前景的材料，在室温和常压下可达3 wt%。
