CO and CO2 hydrogenation to methanol calculated using the BEEF-vdW functional

Felix Studt*, Frank Abild-Pedersen, Joel B. Varley, Jens K. Nørskov

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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.

Original languageEnglish
JournalCATALYSIS LETTERS
Volume143
Issue number1
Pages (from-to)71-73
Number of pages3
ISSN1011-372X
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

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

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