Authors: Felix Studt, Frank Abild-Pedersen, Joel B. Varley, Jens K. Nørskov Year of publication: 2013 Journal: Catalysis Letters DOI: 10.1007/s10562-012-0947-5 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. Research Areas: Bayesian error estimation functionals, Heterogeneous catalysis, Synthetic fuels and chemicals, Theoretical method development, Electronic structure theory