Kowalczyk Piotr, Hołyst Robert, Terrones Mauricio, Terrones Humberto
Department III, Institute of Physical Chemistry, Polish Academy of Science, Kasprzaka Street 44/52, 01-224 Warsaw, Poland.
Phys Chem Chem Phys. 2007 Apr 21;9(15):1786-92. doi: 10.1039/b618747a. Epub 2007 Mar 23.
We used Grand canonical Monte Carlo simulation to model the hydrogen storage in the primitive, gyroid, diamond, and quasi-periodic icosahedral nanoporous carbon materials and in carbon nanotubes. We found that none of the investigated nanoporous carbon materials satisfy the US Department of Energy goal of volumetric density and mass storage for automotive application (6 wt% and 45 kg H(2) m(-3)) at considered storage condition. Our calculations indicate that quasi-periodic icosahedral nanoporous carbon material can reach the 6 wt% at 3.8 MPa and 77 K, but the volumetric density does not exceed 24 kg H(2) m(-3). The bundle of single-walled carbon nanotubes can store only up to 4.5 wt%, but with high volumetric density of 42 kg H(2) m(-3). All investigated nanoporous carbon materials are not effective against compression above 20 MPa at 77 K because the adsorbed density approaches the density of the bulk fluid. It follows from this work that geometry of carbon surfaces can enhance the storage capacity only to a limited extent. Only a combination of the most effective structure with appropriate additives (metals) can provide an efficient storage medium for hydrogen in the quest for a source of "clean" energy.
我们使用巨正则蒙特卡罗模拟方法，对原始型、类螺旋型、金刚石型和准周期二十面体纳米多孔碳材料以及碳纳米管中的储氢情况进行了建模。我们发现，在所考虑的储存条件下，没有一种被研究的纳米多孔碳材料能够满足美国能源部针对汽车应用的体积密度和质量储存目标（6 wt%和45 kg H₂ m⁻³）。我们的计算表明，准周期二十面体纳米多孔碳材料在3.8 MPa和77 K时能够达到6 wt%，但其体积密度不超过24 kg H₂ m⁻³。单壁碳纳米管束最多只能储存4.5 wt%，但其体积密度高达42 kg H₂ m⁻³。在77 K时，所有被研究的纳米多孔碳材料在压力高于20 MPa时吸附效果不佳，因为吸附密度接近本体流体的密度。从这项工作可以得出，碳表面的几何结构只能在有限程度上提高储存容量。在寻求“清洁”能源来源的过程中，只有将最有效的结构与适当的添加剂（金属）相结合，才能提供一种高效的氢储存介质。
