Web Release Date: January 25,
Chemical Reactivity within Carbon Nanotubes: A Quantum Mechanical Study of the D +
H2 
HD + H Reaction
Department of Chemistry, Wayne State University, Detroit, Michigan 48202
Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439
Received: October 1, 2007
In Final Form: November 12, 2007
Abstract:
Chemical reactivity may be significantly altered when reagents are confined to move within a nanoscale
environment. Chemical reactions inside carbon nanotubes (CNTs), in particular, have been the focus of some
attention. To help lay theoretical foundations for understanding such nanoscale-confined chemistry, we study
the quantum dynamics of the D + H2 HD + H exchange reaction, one of the most fundamental reactions
in gas-phase chemistry, within a CNT. A five-dimensional Hamiltonian model for the system is developed,
and numerous wavepacket calculations are carried out. Quantum reaction probabilities are compared with
gas-phase reaction probabilities. Several different sized CNTs are considered. The smaller CNT diameter
reaction probabilities are considerably higher than the gas-phase ones.
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