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Title: Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects
Author: Mondelo Martell, Manel
Huarte Larrañaga, Fermín
Keywords: Nanotubs
Teoria quàntica
Quantum theory
Issue Date: 26-Jul-2016
Publisher: American Chemical Society
Abstract: We present quantum dynamics calculations of the diffusion constant of H2 and D2 along a single-walled carbon nanotube at temperatures between 50 and 150 K. We calculate the respective diffusion rates in the low-pressure limit by adapting well-known approaches and methods from the chemical dynamics field using two different potential energy surfaces to model the C-H interaction. Our results predict a usual kinetic isotope effect, with H2 diffusing faster than D2 in the higher temperature range but a reverse trend at temperatures below 50-70 K. These findings are consistent with experimental observation in similar systems and can be explained by the different effective size of both isotopes resulting from their different zero-point energy.
Note: Versió postprint del document publicat a:
It is part of: Journal of Physical Chemistry A, 2016, vol. 120, num. 33, p. 6501-6512
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ISSN: 1089-5639
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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