A theoretical study of the dissociative chemisorption of hydrogen on carbon nanotubes |
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| Authors: | A A Kuzubov M N Popov A S Fedorov T A Kozhevnikova |
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| Institution: | (1) Institute of Natural Sciences and the Humanities, Siberian Federal University, Krasnoyarsk, Russia;(2) Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russia;(3) Siberian State Technological University, Krasnoyarsk, Russia;(4) Institute of Railway Transport, Krasnoyarsk, Russia |
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| Abstract: | Potential profiles were obtained for the chemisorption of hydrogen on (n, n) and (n, 0) carbon nanotubes. The energy barriers and rate constants for hydrogen molecule sorption on and desorption from various nanotubes were determined. The constants for sorption and desorption were used to calculate sorption-desorption equilibrium constants. Sorption on outside nanotube surfaces was found to be more favorable energetically than sorption on inside surfaces. |
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