Journal article
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional
In
Catalysis Letters
—
2012, Volume 143, Issue 1, pp. 71-73
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.
| Language: | English |
|---|---|
| Publisher: | Springer US |
| Year: | 2012 |
| Pages: | 71-73 |
| ISSN: | 1572879x and 1011372x |
| Types: | Journal article |
| DOI: | 10.1007/s10562-012-0947-5 |
