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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
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: 
Synthetic fuels and chemicals, Theoretical method development, Heterogeneous catalysis, Bayesian error estimation functionals, Electronic structure theory
Funding sources: 
SUNCAT