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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 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.

Keyword:

Carbon nanotubes 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.]Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60439, United States

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Source :

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

ESI Discipline: CHEMISTRY;

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 9

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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