Interaction of molecular and atomic hydrogen with single-wall carbon nanotubes

Julio A. Alonso; Juan S. Arellano; Luis M. Molina; Angel Rubio; Maria J. Lopez

doi:10.1117/12.500133

29 April 2003 Interaction of molecular and atomic hydrogen with single-wall carbon nanotubes

Julio A. Alonso, Juan S. Arellano, Luis M. Molina, Angel Rubio, Maria J. Lopez

Proceedings Volume 5118, Nanotechnology; (2003) https://doi.org/10.1117/12.500133
Event: Microtechnologies for the New Millennium 2003, 2003, Maspalomas, Gran Canaria, Canary Islands, Spain

Abstract

Density functional theory is used to study the interaction of molecular and atomic hydrogen with (5,5) and (6,6) single wall carbon nanotubes. Molecular physisorption is predicted to be the most stable absorption state, with the molecule at a distance of 5-6 a.u. from the nanotube wall. The physisorption energies outside the nanutobes are about 0.07 eV, and twice as large inside. This means that uptake and release of molecular hydrogen from nanotubes is a relatively easy process, as many experiments have proved. A chemisorption state with the molecule dissociated has also been found, with the H atoms much closer to the nanotube wall. However, this dissociative state is separated from the physisorption state by an activation barrier of 2 eV or more. The dissociative chemisorption weakens C-C bonds, and the concerted effect of many incoming molecules with sufficient kinetic energies can lead to the scission of the nanotube.

Citation Download Citation

Julio A. Alonso, Juan S. Arellano, Luis M. Molina, Angel Rubio, and Maria J. Lopez "Interaction of molecular and atomic hydrogen with single-wall carbon nanotubes", Proc. SPIE 5118, Nanotechnology, (29 April 2003); https://doi.org/10.1117/12.500133

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available