A grand canonical Monte Carlo study of hydrogen adsorption in carbon nanohorns and nanocones at 77 K

被引：30

作者：

Gotzias, A. ^{[1
]}

Heiberg-Andersen, H. ^{[2
]}

Kainourgiakis, M. ^{[3
]}

Steriotis, Th ^{[1
]}

机构：

[1] Natl Ctr Sci Res Demokritos, Inst Phys Chem, Athens 15310, Greece

[2] Inst Energiteknikk, N-2027 Kjeller, Norway

[3] Natl Ctr Sci Res Demokritos, Inst Nucl Technol & Radiat Protect, Athens 15310, Greece

来源：

CARBON | 2011年 / 49卷 / 08期

关键词：

MOLECULAR SIMULATION; NANOTUBES; HEATS;

D O I：

10.1016/j.carbon.2011.02.062

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：

H-2 adsorption in carbon nanohorns and nanocones has been simulated at 77 K using the grand canonical Monte Carlo method. The models used for the solid adsorbents were nano-sized curved graphene sheets of conical shape with five different apex angles, corresponding to the introduction of 1-5 pentagons to the hexagonal carbon network; nanohorns are a subclass of the carbon cone family (5 pentagons). Hydrogen molecules have been treated as Lennard-Jones spherical particles with quantum behavior. Details of the adsorption process have been revealed by studying carefully the cone-hydrogen interactions as well as the adsorption capacities and energies, in cones of different dimensions. Additionally, for comparison purposes similar studies have been carried out for carbon nanotube model structures and the effect of pore shape/size as well as elements of the role of confinement on sorption have been highlighted. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：2715 / 2724

页数：10

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