Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 120, Issue 33, Pages 6501-6512Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b00467
Keywords
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Funding
- Spanish Ministerio de Economia y Competitividad (Ministry of Economy and Competitiveness) [CTQ2013-41307-P]
- Generalitat de Catalunya [2014-SGR-25]
- FPU program from the Spanish Ministerio de Education, Cultura y Deporte (Ministry of Education, Culture and Sports) [FPU2013/02210]
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We present quantum dynamics calculations of the diffusion constant of H-2 and D-2 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 D-2 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.
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