(407f) An Ab-Initio Study of Methanol Synthesis on Cu Catalysts | AIChE

(407f) An Ab-Initio Study of Methanol Synthesis on Cu Catalysts

Authors 

Mavrikakis, M. - Presenter, University of Wisconsin - Madison


Carbon dioxide is a common waste product of many industrial processes and acts as a green house gas. There is a growing interest in using CO2 as feedstock for the production of useful chemicals via CO2 fixation. We present a periodic, self-consistent, Density Functional Theory study on the catalytic hydrogenation of CO2 to form methanol on Cu(111). Methanol is made industrially by reacting mixtures of hydrogen, CO and CO2 over Cu-based catalysts. However, the detailed reaction mechanism and therefore the carbon source in methanol is not well understood. We consider several novel surface reaction intermediates and characterize them in terms of their relative stability, vibrational signatures, and reactivity. Both the thermochemistry and kinetics of the corresponding elementary steps will be discussed and we will conclude by comparing the likelihood of certain steps to play a central role in the CO2+H2 route of low temperature MeOH synthesis.