Journal
JOURNAL OF CATALYSIS
Volume 243, Issue 2, Pages 404-409Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2006.08.011
Keywords
epoxidation; ethene; Cu; selectivity; partial oxidation
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The effect of oxygen coverage on the molecular mechanism of ethylene epoxidation on Cu(111) under ultra-high-vacuum conditions was studied by means of periodic density functional calculations. Oxygen coverages of 1/16 and 1/4 monolayer were considered. The results indicate that the barriers leading to ethylene oxide and acetaldehyde from a common oxametallacycle intermediate depend on the oxygen coverage. In particular, the decrease in the energy barrier leading to the epoxide with oxygen coverage can be correlated with a concomitant change in the formation energy of the desired product. It is also suggested that the optimum oxygen coverage for the epoxidation of a given olefin on Cu surfaces likely vary from one molecule to the other. (c) 2006 Elsevier Inc. All rights reserved.
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