This example was modeled also by Quiceno et al. in the following paper: R. Quiceno, J. Perez-Ramirez, J. Warnatz, O. Deutschmann, Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: detailed gas-phase and surface chemistries coupled with 3D flow simulations, Applied Catalysis A: General 303 (2006) 166-176.
The catalytic partial oxidation (CPO) of methane on a platinum gauze was numerically studied with CatalyticFOAM. Due to the simmetry of the system, only a small portion of the whole gauze was simulated, as reported in Figure 1.
The resulting 3D unstructured/structured mesh involves about 140,000 cells and 3,500 catalytic faces, as better showed in Figure 2.
The simulations were conducted using a microkinetic description of the heterogeneous reactions (R. Quiceno, et al., Applied Catalysis A: General 303 (2006) 166-176) with 11 species and 36 reactions. The homogeneous reactions in the gas phase were modelled using a skeletal kinetic scheme with 25 species and 300 reactions (E. Ranzi, et al., Progress in Energy Combustion Science, 38 (2012) 468-501).
The Figures below refer to the steady-state results obtained for an inlet temperature of 600 K and a gauze temperature of 1000 K. In particular, under the conditions used in this test the homogeneous reactions are not relevant, since simulations performed with and without the gas-phase reactions exhibit very similar results. It is pretty evident that The temperature of the mixture becomes uniform at 2-3 wires diameters downstream the gauze. CO and CO2 are produced on the surface of the catalytic wires, with their maximal yield occurring at the crossing of the wires. Mass fraction of main adsorbed species (CO(s), OH(s), etc.) is maximum downstream, where the inlet mixture meet the catalyst wires. The concentration of radical species in the gas phase is negligible.
The boundary conditions (inlet composition, temperature, mass flow rate, etc.) are reported in the paper of Quiceno et al. The simulations were conducted for different values of the gauze temperature in order to study the effect on the methane conversion and on the CO selectivity. Figure XXX shows a comparison with the experimental data, demonstrating the reliability and the accuracy of the CatalyticFOAM code.