The past and current decades have seen high interest in carbon nanotubes due to the fact that they have 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 critical. We posit that this demands a good understanding and modeling of the chemical and physical phenomena inside the reactor
DFT Study of Mechanism and Kinetics of Hydrogenolysis of Toluene
