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[期刊论文]

Classical trajectory studies of the D + H2 → HD + H reaction confined in carbon nanotubes: Parallel trajectories

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author:

Lu, Tun (Lu, Tun.) [1] | Goldfield, Evelyn M. (Goldfield, Evelyn M..) [2] | Gray, Stephen K. (Gray, Stephen K..) [3]

Indexed by:

EI Scopus

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.

Keyword:

Carbon nanotubes Chemical reactions Phase interfaces Probability Trajectories

Community:

  • [ 1 ] [Lu, Tun]Department of Chemistry, Wayne State University, Detroit, MI 48202, United States
  • [ 2 ] [Lu, Tun]College of Biological Science and Engineering, Fuzhou University, Fuzhou, China
  • [ 3 ] [Goldfield, Evelyn M.]Department of Chemistry, Wayne State University, Detroit, MI 48202, United States
  • [ 4 ] [Gray, Stephen K.]Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439, United States

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Source :

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

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 8

30 Days PV: 1

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