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

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