期刊
CATALYSIS LETTERS
卷 143, 期 1, 页码 71-73出版社
SPRINGER
DOI: 10.1007/s10562-012-0947-5
关键词
Density functional theory calculations; Reaction mechanism; Methanol synthesis; Copper; van der Waals
资金
- U.S. Department of Energy [DE-AC02-76SF00515]
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.
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