https://doi.org/10.1140/epjd/e2009-00302-7
First-principle study of interaction of molecular hydrogen with BC3 composite single-walled nanotube
1
College of Science, Henan University of Technology, 450000 Zhengzhou,
P.R. China
2
Institute of Atomic and Molecular Physics, Sichuan University,
610065 Chengdu, P.R. China
3
Research Center of Laser Fusion, China Academy of Engineering Physics,
621900 Mianyang, P.R. China
Corresponding author: lxymlg01@126.com
Received:
8
March
2009
Revised:
20
July
2009
Published online:
8
December
2009
The physisorption of molecular hydrogen in BC3 composite single-walled nanotube, investigated using density functional theory, was compared with single-walled carbon nanotube. Both external and internal adsorption sites of these two nanotubes have been studied with the hydrogen molecular axis oriented parallel to the nanotube wall. The calculated results show that: ([see full textsee full text]) the physisorption energies of a H2 molecule are larger for BC3(8,0) composite nanotube than for C(8,0) nanotube at all adsorption sites examined. ([see full textsee full text]) For these two nanotubes, the physisorption energies are larger for hydrogen bound inside the nanotubes than for adsorption outside the nanotubes. The different behavior between these two nanotubes is explained by the contour plots of electron density and charge-density difference of them. The present computations suggest that BC3 nanotube may be a better candidate for hydrogen storage than carbon nanotube.
PACS: 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 36.40.-c – Atomic and molecular clusters / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
