Materials Science and Technology Department, University of Crete, P.O. Box 2208, 71003 Heraklion, Crete, Greece.
Chem Commun (Camb). 2011 Feb 28;47(8):2303-5. doi: 10.1039/c0cc03002c. Epub 2010 Dec 10.
A multiscale theoretical approach (ab initio and Grand Canonical Monte Carlo calculations) was used to investigate hydrogen storage in a novel three-dimensional carbon nanostructure. Our results show that a large-pore PNN can overpass the gravimetric capacity of 20% at 77 K while a Li-doped PNN can reach the value of 8% at room temperature.
采用多尺度理论方法（从头算和巨正则蒙特卡罗计算）研究了新型三维碳纳米结构中的储氢性能。结果表明，大孔 PNN 在 77 K 时的重量储氢量可以超过 20%，而掺杂 Li 的 PNN 在室温下可以达到 8%。
