Monte Carlo simulations of H2 physisorption in finite-diameter carbon nanotube ropes

被引：273

作者：

Williams, KA ^{[1
]}

Eklund, PC ^{[1
]}

机构：

[1] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00225-6

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：

We report the results of classical, grand canonical Monte Carlo simulations of the physisorption of H-2 in finite-diameter 'ropes' of parallel single-walled carbon nanotubes. The strong dependence of the gravimetric adsorption on the diameter of the rope is correlated with computed values of the specific surface area. The grooves on the external surfaces of the ropes are shown to provide a high binding-energy adsorption site, comparable in strength to those in the endohedral pores. Our results suggest that delamination of nanotube ropes should increase the gravimetric storage capacity. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：352 / 358

页数：7

共 32 条

[1] GRAND CANONICAL ENSEMBLE MONTE-CARLO FOR A LENNARD-JONES FLUID [J].

ADAMS, DJ .

MOLECULAR PHYSICS, 1975, 29 (01) :307-311

[2]

ALAIN E, COMMUNICATION

[3] Influence of temperature on mixture adsorption in carbon nanotubes: a grand canonical Monte Carlo study [J].

Ayappa, KG .

CHEMICAL PHYSICS LETTERS, 1998, 282 (01) :59-63

[4]

BRUCH W, PHYSICAL ADSORPTION, P67

[5] Capillary condensation within nanopores of various geometries [J].

Celestini, F .

PHYSICS LETTERS A, 1997, 228 (1-2) :84-90

[6] Hydrogen storage in graphite nanofibers [J].

Chambers, A ;

Park, C ;

Baker, RTK ;

Rodriguez, NM .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (22) :4253-4256

[7] High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures [J].

Chen, P ;

Wu, X ;

Lin, J ;

Tan, KL .

SCIENCE, 1999, 285 (5424) :91-93

[8]

DAKRIM F, 1998, J CHEM PHYS, V109, P12

[9] Storage of hydrogen in single-walled carbon nanotubes [J].

Dillon, AC ;

Jones, KM ;

Bekkedahl, TA ;

Kiang, CH ;

Bethune, DS ;

Heben, MJ .

NATURE, 1997, 386 (6623) :377-379

[10]

Dresselhaus M. S., 1996, SCI FULLERENES CARBO

← 1 2 3 4 →