Abstract
A feasible, comprehensive, and rigorous mechanistic kinetic model was developed for hydrogenolysis of benzothiophene on a commercial Co-Mo/γ-Al2O3 catalyst. The kinetics was modelled with 28-rate expressions based on molecular and atomic adsorption of hydrogen. The kinetic parameters were estimated for each model using the optimization routine of the Nelder—Mead simplex algorithm. Discrimination among rival models was based on physicochemical criteria, analysis of residuals, and statistical tests. The surface reaction between adsorbed benzothiophene and adsorbed hydrogen on σ sites in the direct hydrogenolysis of benzothiophene to ethylbenzene, the surface reaction between adsorbed benzothiophene and adsorbed hydrogen on τ sites in the hydrogenation of benzothiophene to dihydrobenzothiophene, and the surface reaction between adsorbed dihydrobenzothiophene and adsorbed hydrogen on σ site in the hydrogenolysis of dihydrobenzothiophene to ethylbenzene when hydrogen is adsorbed atomically are found to be the rate-determining steps. The predicted activation energies and enthalpies of adsorption compare exceedingly well with previously reported values in the literature.
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