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Abstract:
We use full-dimensional classical trajectories to study how reaction cross sections for the D + H2 → DH + H reaction are altered when the system is confined to move within various sized carbon nanotubes (CNTs). We focus on trajectories with initial conditions such that collisions with the nanotube walls are possible. Unlike our previous studies where the initial conditions minimized the potential for such collisions [Lu, T.; Goldfield, E. M.; Gray, S. K. J. Phys. Chem. C 2008, 112, 15260], we find that reaction cross sections are enhanced in all the differently sized CNTs compared to cross sections in the isolated systems, although the enhancements are larger for the smaller CNTs. We interpret our results based on a simple specular reflection model for collision cross sections within a cylinder. © 2010 American Chemical Society.
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Journal of Physical Chemistry C
ISSN: 1932-7447
Year: 2010
Issue: 19
Volume: 114
Page: 9030-9040
4 . 5 2 4
JCR@2010
3 . 3 0 0
JCR@2023
JCR Journal Grade:1
CAS Journal Grade:2
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 1
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