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Catalysis Letters

, Volume 143, Issue 1, pp 71–73 | Cite as

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

  • Felix Studt
  • Frank Abild-Pedersen
  • Joel B. Varley
  • Jens K. Nørskov
Article

Abstract

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.

Graphical Abstract

Keywords

Density functional theory calculations Reaction mechanism Methanol synthesis Copper van der Waals 

Notes

Acknowledgments

Work supported by the U.S. Department of Energy under contract number DE-AC02-76SF00515.

Supplementary material

10562_2012_947_MOESM1_ESM.docx (721 kb)
Supplementary material 1 (DOCX 720 kb)

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Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  • Felix Studt
    • 1
  • Frank Abild-Pedersen
    • 1
  • Joel B. Varley
    • 2
  • Jens K. Nørskov
    • 1
    • 2
  1. 1.SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator LaboratoryMenlo ParkUSA
  2. 2.Department of Chemical EngineeringStanford UniversityStanfordUSA

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