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Abstract:
We use full-dimensional classical trajectories to study how reaction probabilities for the D + H2 → DH + H reaction are altered when the system is confined to move within various-sized carbon nanotubes (CNTs). This study focuses on D atoms initially moving parallel to the long axis of the tube. We compare our results with standard gas-phase reaction probabilities. Enhanced reaction probabilities are found for the smaller diameter CNTs, and slight quenching is found for the largest diameter CNT studied. These results are also consistent with those of a reduced-dimensional, quantum study. The origins of the confinement effects are discussed in terms of how the CNT modifies the H2 reactant state and of the modified forces experienced by the incoming D atom. © 2008 American Chemical Society.
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Journal of Physical Chemistry C
ISSN: 1932-7447
Year: 2008
Issue: 39
Volume: 112
Page: 15260-15266
3 . 3 9 6
JCR@2008
3 . 3 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:1
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