Surface mechanism for catalytic oxidation of n-decane over platinum: An experimental and modeling study

The catalytic total oxidation of n -decane, a key surrogate component for aviation kerosene, over platinum catalysts was investigated through a combination of wire microcalorimetry, in situ DRIFTS, fixed-bed catalytic experiments, and CFD simulations. Surface reaction rates were measured over a temperature range of 465–650 K at atmospheric pressure. To elucidate the underlying reaction pathways, a semi-detailed microkinetic mechanism was developed by integrating two lumped reaction steps with an existing elementary H–C 3 mechanism. In situ DRIFTS identified key surface intermediates, including carbonate, carboxylate and acetate species, which were subsequently incorporated into the reaction mechanism. The constructed kinetic model was rigorously validated against heat release data from microcalorimetry experiments and independently verified using fixed-bed reactor measurements, demonstrating strong predictive performance across various reactor configurations and operating conditions. CFD simulations further revealed the transition from kinetics-controlled to transport-controlled regimes with increasing catalyst temperatures, characterized by the evolution of surface species coverages and the adjacent gas-phase concentration gradients. Overall, this work provides fundamental kinetic insights into the catalytic oxidation of n -decane and establishes a framework for the development and optimization of catalytic combustion systems for advanced propulsion applications.