Parameter estimation in kinetic models of complex heterogeneous catalytic reactions using Bayesian statistics

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.

Automated summary

The kinetic analysis of hydrogenation of toluene to methylcyclohexane on Ni catalysts revealed that the Bayesian statistics approach can accurately identify the most statistically probable kinetic parameters for complex reaction mechanisms.