Kinetic Monte-Carlo Simulation of Methane Steam Reforming over a Nickel Surface

A kinetic Monte-Carlo model was developed in order to simulate the methane steam reforming and kinetic behavior of this reaction. There were 34 elementary step reactions that were used, based on the Langmuir–Hinshelwood mechanism, over a nickel catalyst. The simulation was investigated at a mole fraction of methane between 0.1 and 0.9, temperature of 600 to 1123 K, and total pressure of up to 40 bar. The simulated results were collected at a steady state and were compared with the previously reported experiments. The fractional coverages of the adsorbed species and the production rates of H 2, CO, and CO 2 were evaluated, and the effects of the reaction temperature, feed concentration, and total pressure of reactants were also investigated. The simulation results showed a similar trend with previous experimental results, and suggested the appropriate conditions for this reaction, which were a total pressure of 10 bar, with the mole fraction of methane in a range of 0.4–0.5. View Full-Tex