Computer simulations of hydrogen adsorption on graphite nanofibers

被引:127
作者
Wang, QY [1 ]
Johnson, JK [1 ]
机构
[1] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 02期
关键词
D O I
10.1021/jp9839100
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Adsorption of hydrogen on graphitic nanofibers has been computed from Grand Canonical Monte Carlo simulations. The graphite platelet spacing has been optimized to maximize the weight fraction of hydrogen adsorbed. Comparison of experimental data of Rodriguez and co-workers (Chambers, A; Park, C.; Baker, R. T. K.; Rodriguez, N. M. J. Phys. Chem. B 1998, 102, 4253) with adsorption isotherms from simulations indicate that the phenomenal uptake observed from experiments cannot be explained in terms of reasonable solid-fluid potentials. We have varied the strength and range of the solid-fluid potential in order to reproduce the experimental excess adsorption. If the form of the potential is held constant, the potential well depth must be increased by a factor of about 150 in order to reach the experimental data. If the range of the attractive well is allowed to increase from r(-6) to r(-4), the potential well depth must be increased by about a factor of 30 to match experimental data. Given the magnitude of the well depths, we conclude that no physically realistic graphite-hydrogen potential can account for the adsorption reported by Rodriguez et al.
引用
收藏
页码:277 / 281
页数:5
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