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Density-Functional-Theory Modeling of Cyclohexane Partial Oxidation in Millisecond Single-Gauze Reactors*

Cyclohexane oxidation over a Pt–10%Rh single-gauze catalyst can produce ~85% selectivity to oxygenates and olefins at 25% cyclohexane conversion and 100% oxygen conversion, with cyclohexene and 5-hexenal as the dominant products and cyclohexanone a minor product. Density Functional Theory using the B3LYP/631+G(d) method for geometry optimizations and thermodynamic analyses has been employed for the prediction of reaction enthalpies and rate-constant parameters for the partial oxidation of cyclohexane in single-gauze chemical reactors. The model examined includes 28 species and 44 irreversible (22 reversible) gas-phase reactions. The energetics of major gas-phase reaction channels are probed by locating stable reactants, products, and transition-state intermediates. Understanding the favored reaction pathways suggests ways to adjust reactor operation for desired product distributions. Detailed numerical simulations of the surface-assisted gas-phase process will allow the investigation of experiments which are costly or potentially dangerous to carry out.