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Accepted version

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2016-07-26

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/101840

Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects

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http://dx.doi.org/10.1021/acs.jpca.6b00467

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.

Subject

Nanotubs, Carboni, Teoria quàntica

Subject (English)

Nanotubes, Carbon, Quantum theory

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

MONDELO-MARTELL, Manel and HUARTE LARRAÑAGA, Fermín. Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects. Journal of Physical Chemistry A. 2016. Vol. 120, num. 33, pags. 6501-6512. ISSN 1089-5639. [consulted: 18 of August of 2026]. Available at: https://hdl.handle.net/2445/101840

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