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CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional
- Source :
- Catalysis Letters. 143:71-73
- Publication Year :
- 2012
- Publisher :
- Springer Science and Business Media LLC, 2012.
-
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.
Details
- ISSN :
- 1572879X and 1011372X
- Volume :
- 143
- Database :
- OpenAIRE
- Journal :
- Catalysis Letters
- Accession number :
- edsair.doi...........aeaa77d6fa0577863f5b3b94479116b3