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Published September 2009 | public
Journal Article

Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space

Abstract

A combination of ab initio MP2 and molecular mechanics UFF calculations have been employed to study chloromethane and dichloromethane decomposition reaction inside carbon nanotubes (CNTs). The results suggest that the impact of the nanotubes on the mechanism of the reaction depends on the diameter of the nanotube. Nanotubes with a large diameter affect the reaction in a negligible way. On the other hand, most of the reactions taking place inside small nanotubes are considerably altered. The presence of the CNT may affect the geometries of the reactants, the reaction energy barriers, as well as the energetic outcome of the reactions. All the reactions have been described by means of energetic, thermodynamic, and vibrational analyses, which allowed us to form general conclusions concerning the reaction taking place in a confined space.

Additional Information

© 2009 Springer. Received: 14 February 2009. Accepted: 8 May 2009. Published online: 29 May 2009. CPU time from the University of Arizona supercomputing center is gratefully acknowledged. Figures 1 and 3–9 were created using the xyzviewer software written by Sven de Marothy. We thank Abraham F. Jalbout for helpful suggestions concerning this work. The online version of this article (doi:10.1007/s00214-009-0586-0) contains supplementary material, which is available to authorized users.

Additional details

Created:
August 21, 2023
Modified:
October 19, 2023