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Kinetic modeling of benzene decomposition near 1000 K: The effects of toluene impurity
Author(s) -
Brioukov M. G.,
Park J.,
Lin M. C.
Publication year - 1999
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/(sici)1097-4601(1999)31:8<577::aid-kin7>3.0.co;2-k
Subject(s) - chemistry , toluene , reaction rate constant , benzene , dehydrogenation , dissociation (chemistry) , decomposition , kinetic energy , kinetics , yield (engineering) , radical , computational chemistry , thermodynamics , organic chemistry , catalysis , physics , quantum mechanics
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 ∼0.1% 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 + C 6 H 6 = C 6 H 5 + H 2 and C 6 H 5 + C 6 H 6 = C 12 H 10 + H, which result in the dehydrogenation of C 6 H 6 , producing C 12 H 10 + H 2 . In order to account for the yield of H 2 quantitatively, the displacement reaction, C 6 H 5 CH 2 + C 6 H 6 = CH 2 (C 6 H 5 ) 2 + H, was invoked and modeled to have the approximate rate constant, 8.4 × 10 11 exp(−11800/ T ) cm 3 mol −1 s −1 . © 1999 John Wiley & Sons, Inc. Int J Chem Kinet 31: 577–582, 1999