CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

Authors
Felix Studt,
Frank Abild-Pedersen,
Joel B. Varley,
Jens K. Nørskov
Year of publication
2013
Journal
Catalysis Letters
Issue
1
Volume
143
Starting page
71
Ending page
73
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 differ- ences 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
Funding sources