TY - JOUR
T1 - Kinetic modeling of benzene decomposition near 1000 K
T2 - The effects of toluene impurity
AU - Brioukov, M. G.
AU - Park, J.
AU - Lin, Ming-Chang
PY - 1999
Y1 - 1999
N2 - Kinetic data of Brooks et al. on the decomposition of C6H6 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 C6H5 radicals using recently acquired rate constants. However, the appearance of CH4 and the enhanced H2 yields could only be explained by invoking the reactions of approximately 0.1% of toluene present in the system as reported by the authors. Overall, the decomposition reaction is dominated by the unimolecular dissociation of C6H6 followed by the short chain process, H+C6H6 = C6H5+H2 and C6H5+C6H6 = C12H10+H, which result in the dehydrogenation of C6H6, producing C12H10+H2. In order to account for the yield of H2 quantitatively, the displacement reaction, C6H5CH2+C6H6 = CH2(C6H5)2+H, was invoked and modeled to have the approximate rate constant, 8.4×1011 exp(-11800/T) cm3 mol-1 s-1.
AB - Kinetic data of Brooks et al. on the decomposition of C6H6 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 C6H5 radicals using recently acquired rate constants. However, the appearance of CH4 and the enhanced H2 yields could only be explained by invoking the reactions of approximately 0.1% of toluene present in the system as reported by the authors. Overall, the decomposition reaction is dominated by the unimolecular dissociation of C6H6 followed by the short chain process, H+C6H6 = C6H5+H2 and C6H5+C6H6 = C12H10+H, which result in the dehydrogenation of C6H6, producing C12H10+H2. In order to account for the yield of H2 quantitatively, the displacement reaction, C6H5CH2+C6H6 = CH2(C6H5)2+H, was invoked and modeled to have the approximate rate constant, 8.4×1011 exp(-11800/T) cm3 mol-1 s-1.
UR - http://www.scopus.com/inward/record.url?scp=0032656864&partnerID=8YFLogxK
U2 - 10.1002/(SICI)1097-4601(1999)31:8<577::AID-KIN7>3.0.CO;2-K
DO - 10.1002/(SICI)1097-4601(1999)31:8<577::AID-KIN7>3.0.CO;2-K
M3 - Article
AN - SCOPUS:0032656864
SN - 0538-8066
VL - 31
SP - 577
EP - 582
JO - International Journal of Chemical Kinetics
JF - International Journal of Chemical Kinetics
IS - 8
ER -