On the Reaction Mechanism of Methanol Synthesis and the Water Gas Shift Reaction On Cu

Tuesday, November 9, 2010: 1:12 PM
Grand Ballroom B (Hilton)
Lars C. Grabow and Manos Mavrikakis, Chemical and Biological Engineering, University of Wisconsin - Madison, Madison, WI

Methanol is industrially produced from syngas, a mixture of CO, CO2, and H2, over Cu/ZnO/Al2O3 catalysts between 230 280C and 50 120 atm, but despite the prevalent use of Cu-based catalysts in industrial methanol synthesis plants several fundamental aspects of the dominating surface reactions are yet to be addressed. Using a combination of first-principles DFT calculations, microkinetic modeling, and experimental data from the literature, we derive interesting insights regarding the nature of the active site and the relative contributions of CO and CO2 hydrogenation during methanol synthesis at various pressures, temperatures, and feed compositions. Under typical conditions CO2 hydrogenation contributes approximately 2/3 of total methanol production. The role of the simultaneously occurring low temperature WGS reaction is also evaluated.

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See more of this Session: Computational Catalysis II
See more of this Group/Topical: Catalysis and Reaction Engineering Division