Kinetic modeling of benzene decomposition near 1000 K: The effects of toluene impurity

Abstract

Kinetic data of Brooks et al. [3] on the decomposition of C 6 H 6 near 1000 K have been analyzed by computer modeling. The observed overall 3/2-order kinetics could be accounted for by a mechanism composed of 4 key reactions involving H atoms and C 6 H 5 radicals using recently acquired rate constants. However, the appearance of CH 4 and the enhanced H 2 yields could only be explained by invoking the reactions of 0.

Chromium Carbide Growth by Direct Liquid Injection Chemical Vapor Deposition in Long and Narrow Tubes, Experiments, Modeling and Simulation

“…Therefore, benzene (C 6 H 6 ), ethylbenzene (C 6 H 5 C 2 H 5 ) and toluene (C 6 H 5 CH 3 ) are not decomposed under 600 • C, i.e., in the DLI-MOCVD of this work. The simulation of kinetic pathways of toluene decomposition proposed by Brioukov et al [50] gives the same conclusions.…”

“…Therefore, benzene (C6H6), ethylbenzene (C6H5C2H5) and toluene (C6H5CH3) are not decomposed under 600 °C, i.e., in the DLI-MOCVD of this work. The simulation of kinetic pathways of toluene decomposition proposed by Brioukov et al [50] gives the same conclusions. At this stage, the first conclusion for the development of the kinetic model is that toluene, used as a solvent for the dilution of BBC in the injector, and benzene, the ligand of BBC released as the main reaction byproduct of deposition [51], are thermally stable molecules in the gas phase.…”

“…%) and traces of other hydrocarbons (6 mol. %) were the major gaseous byproducts formed during MOCVD using BBC [50]. Other works on bis(arene)Cr compounds have confirmed that aromatic hydrocarbons and hydrogen originating from the ligands are the main gaseous by-products.…”

Thermal Decomposition of Norbornane (bicyclo[2.2.1]heptane) Dissolved in Benzene: Experimental Study and Mechanism Investigation

“…At low temperature primary reactions of the pyrolysis of benzene are rather simple. 31 The only reaction of unimolecular initiation is the breaking of a C-H bond (bond energy of 110.9 kcal.mol -1 ). Breaking of a benzylic C-C bond of benzene is very difficult because of the high energy of this type of bond (120.8 kcal.mol -1 ).…”

“…who studied the pyrolysis of benzene at temperatures between 873 and 1036 K in a static reactor. 25 According to Brioukov et al 31 , which performed the analysis of the experimental results obtained by Brooks and al. 25 , the decomposition of benzene is dominated by the unimolecular initiation generating an hydrogen atom and a phenyl radical followed by the short propagation chain composed of the reaction of metathesis of an hydrogen atom with benzene and the reaction of ipso addition of a phenyl radical to benzene leading to biphenyl and an hydrogen atom.…”