Abstract
Kinetic analysis of the gas-phase and liquid phase hydrogenation of toluene to methylcyclohexane on Ni catalysts was performed. For complex reaction mechanisms comprising several kinetically significant steps, nonlinear regression, while giving an adequate description of experimental data, leads to kinetic parameters which are poorly defined. The approach based on Bayesian statistics allows identification of the values of such parameters which are the most statistically probable.
Highlights
In kinetic analysis of complex catalytic reactions, a task inherent to chemical reaction engineering, it is often important to determine the values of kinetic and thermodynamic parameters in a reliable way
One of the problems in kinetic analysis of heterogeneous catalytic reactions is that for either simplified models based on the Langmuir adsorption isotherms and most abundant surface intermediates, or for mechanisms based on the theory of complex reactions, the rate expressions contain kinetic and thermodynamic parameters both in the numerators and denominators
The structure of kinetic models often applied in heterogeneous catalysis inevitably leads to correlation between parameters present in both the numerator and th denominator
Summary
In kinetic analysis of complex catalytic reactions, a task inherent to chemical reaction engineering, it is often important to determine the values of kinetic and thermodynamic parameters in a reliable way. While microkinetic modelling per se aids in understanding the reaction mechanisms, it does not eliminate the need for numerical data fitting and statistical analysis of kinetic parameters.
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