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Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

Han, Sang Soo and Kang, Jeung Ku and Lee, Hyuck Mo and van Duin, Adri C. T. and Goddard, William A., III (2005) Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. Journal of Chemical Physics, 123 (11). Art. No. 114704. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:HANjcp05b

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Abstract

Collision and adsorption of hydrogen with high incident kinetic energies on a single-walled boron nitride (BN) nanotube have been investigated. Molecular-dynamics (MD) simulations indicate that at incident energies below 14 eV hydrogen bounces off the BN nanotube wall. On the other hand, at incident energies between 14 and 22 eV each hydrogen molecule is dissociated at the exterior wall to form two hydrogen atoms, but only one of them goes through the wall. However, at the incident energies between 23 and 26 eV all of the hydrogen atoms dissociated at the exterior wall are found to be capable of going inside the nanotube and then to recombine to form hydrogen molecules inside the nanotube. Consequently, it is determined that hydrogen should have the incident energy >22 eV to go inside the nanotube. On the other hand, we find that the collisions using the incident energies >26 eV could result in damaging the nanotube structures. In addition our MD simulations find that hydrogen atoms dissociated at the wall cannot bind to either boron or nitrogen atoms in the interior wall of the nanotube.


Item Type:Article
Additional Information:©2005 American Institute of Physics. Received: 2 November 2004; accepted: 21 June 2005; published online: 19 September 2005. This research was supported by a grant (Code No. 04K1501-02210) from "Center for Nanostructured Materials Technology" under "21st Century Frontier R&D Programs" of the Ministry of Science and Technology, Korea.
Subject Keywords:CARBON NANOTUBES; BN NANOTUBES; NANOSTRUCTURES; MOLECULES
Record Number:CaltechAUTHORS:HANjcp05b
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:HANjcp05b
Alternative URL:http://dx.doi.org/10.1063/1.1999629
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3768
Collection:CaltechAUTHORS
Deposited By: Lindsay Cleary
Deposited On:10 Jul 2006
Last Modified:26 Dec 2012 08:56

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