Catalysis Letters, Vol.143, No.1, 71-73, 2013
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional
Hydrogenation of CO and CO2 to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO2 hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO2 is only described correctly with BEEF-vdW.
Keywords:Density functional theory calculations;Reaction mechanism;Methanol synthesis;Copper;van der Waals