Methanol synthesis. The synthesis gas is used for producing methanol at standard conditions (255°C and 50 bar ). We implemented a Lurgi reactor 17 using detailed energetics from the work by Grabow and Mavrikakis . Here, we formulated a rigorous microkinetic model for the methanol synthesis reaction over industrially relevant supported Cu catalysts. Using this model, we can directly predict methanol production based on different feed conditions. The microkinetic model includes a total of 22 surface intermediates, 8 gas phase species, and 49 elementary reactions steps; a detailed description of the model is provided in the SI. The methanol reactor is a tubular reactor with a cooling jacket, resembling a shell and tubular heat exchanger with catalyst on the tube side. Because methanol synthesis is exothermic, boiling water is circulated on the shell side for removing the excessive heat to maintain the desired reaction temperature. The control of the reaction temperature is achieved by manipulating the water pressure. The produced methanol is separated from the unreacted syngas in a flash tank. A purge stream is arranged to avoid accumulation in the system from the recycle stream. The rest of the recycle stream is compressed and mixed with the fresh stream and fed to the reactor. Finally, a stripper and a distillation column are deployed to obtain purified methanol.