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

✍ Scribed by M. G. Brioukov; J. Park; M. C. Lin

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 140 KB
• Volume: 31
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/(sici)1097-4601(1999)31:8<577::aid-kin7>3.0.co;2-k

✦ Synopsis

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 ϳ0.1% of toluene present in the system as reported by the authors. Overall, the decomposition reaction is dominated by the unimolecular dissociation of C 6 H 6 followed by the short chain process, H ϩ C 6 H 6 ϭ C 6 H 5 ϩ H 2 and C 6 H 5 ϩ C 6 H 6 ϭ C 12 H 10 ϩ H, which result in the dehydrogenation of C 6 H 6 , producing C 12 H 10 ϩ H 2 . In order to account for the yield of H 2 quantitatively, the displacement reaction, C 6 H 5 CH 2 ϩ C 6 H 6 ϭ CH 2 (C 6 H 5 ) 2 ϩ H, was invoked and modeled to have the approximate rate constant, 8.4 ϫ 10 11 exp(Ϫ11800/T) cm 3 mol Ϫ1 s Ϫ1 .