DFT Study of Mechanism and Kinetics of Hydrogenolysis of Toluene

Abstract

Interest in carbon nanotubes is mostly stimulated by their unique physical and chemical properties. One of the major steps in Chemical Vapor Deposition (CVD) of carbon nanotubes is pyrolysis of hydrocarbons at high temperature; in this reaction hydrogenolysis of toluene is important. The quality and yield of carbon nanotubes are the predominant considerations, thus the design and optimization of CVD reactors is necessary. Optimizing the reactor demands a good understanding and modeling of the chemical and physical phenomena inside the reactor. In this paper we propose the use ofan abinitio method, namely DFT to study gas phase pyrolysis of xylene and toluene at high temperatures in a CVD reactor. The structure of gaseous species are optimized using the B3LYP/6-311(d,p) level of theory. Berny optimization is used to locate transition states structures. Our results compare very well with experimental data from the open literature.