Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones

被引：28
|
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：
APPLIED SURFACE SCIENCE | 2010年 / 256卷 / 17期
关键词：
Carbon cones; H-2; adsorption; GCMC simulations; NANOHORNS; GRAPHITE; STORAGE;
D O I：
10.1016/j.apsusc.2009.12.108
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：
The Monte Carlo method in its grand ensemble variant (GCMC) is used in order to study the hydrogen adsorption (77 K) characteristics of novel carbon structures, namely Carbon Cones (CCs). CCs are conical shaped curved graphitic sheets, with five different apex angles. CC structures with correct bonding topology were developed via atomistic-molecular simulations, while GCMC simulations of hydrogen adsorption were carried out on the five different apex angle structures. Emphasis has been given on the adsorption properties inside the cones and it was found that cone tips are characterized by enhanced adsorbability. The results were also compared with similar calculations on carbon nanotubes. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：5226 / 5231
页数：6
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