Kinetics of the atomic oxygen(3P) + benzene reaction over a wide temperature range

Abstract

Rate coefficients for the O + C6H6 reaction have been measured by using the HTP (high-temperature photochemistry) technique with 193-nm laser photolysis of S02 to generate ground-state oxygen atoms and atomic resonance fluorescence to monitor relative concentrations of the O atoms. The data cover the 600-1310 K range and are best represented by k(T) = 5.35 X 10"11 exp(-261 \K/T) cm3 molecule"1 s'1 with a precision of better than ±10% and corresponding accuracy of ±23%, both at the 2 statistical confidence level. The present data are in excellent agreement with those from several other investigations; together, they can be represented by k(T) = 4.0 X 10~n exp(-2349A"/7) cm3 molecule"1 s"1 for the 300-1450 K range, again with an estimated accuracy of about ±23%. The results indicate that the O atom addition mechanism dominates over this entire temperature range.

Computational investigation of the adsorption and photocleavage of chlorobenzene on anatase TiO2 surfaces

“…7 exhibits a barrier of 76 kJ/mol (0.79 eV) at R = 1.80 Å, which indicates that the thermal reaction is unlikely. Whereas, the barrier on the excited S 1 surface is only 23.6 kJ/mol (0.25 eV), which agrees well with the experimental data of 20.2 kJ/mol [55] and 21 kJ/mol [56] for the addition reaction of O ( 3 P) with C 6 H 6 .…”

Benzene precursors and formation routes in a stoichiometric cyclohexane flame

“…Benzene is the only significant source of phenyl in this flame. • Benzene destruction is predicted to proceed mainly benzene + O to phenoxyl(+H) using a rate constant from [30]. The model predicts that phenoxyl is consumed by decomposition to cyclopentadienyl or reacting onward to phenol and cyclopentadiene.…”

Kinetics of the NH reaction with H2 and reassessment of HNO formation from NH + CO2, H2O

“…5 times lower than the maximum values listed in Table 1. The exponentiality of the I vs. t plots was tested by a two-stage residual analysis [14].…”