Some hypothesized reaction mechanisms were tested out against the supplied experimental data on methanol synthesis from syn gas on copper-based catalyst at different temperatures. Each reaction mechanism consists of three to five intermediate steps, one of which being inevitably the rate determining step for overall reaction CO + 2H₂ = CH₃OH. It was concluded from these tests that the reaction between the adsorbed reactants on the catalyst seemed to be the rate determining step when diffusion resistance was assumed to be negligible.
Once the rate determining step is known, the rate equation can be derived, and the modelling of an actual reactor is relatively a routine procedure including the setting up of mass, momentum, and energy balance equations assuming necessary conditions. As the result of simulation, plots of component concentration, reaction rate, temperature, and pressure profiles against reactor length and a table of summary were presented.