New Insights into Ethene Epoxidation on Two Oxidized Ag{111} Surfaces
- 17 April 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 125 (19) , 5620-5621
- https://doi.org/10.1021/ja0297741
Abstract
Reaction mechanisms and activation energies for the complete conversion of ethene to ethene epoxide on two recently characterized oxidized Ag{111} surfaces have been determined from density functional theory. On both surfaces, epoxidation proceeds through a two-step nonconcerted mechanism via an oxametallacycle intermediate. The key implications are that both surfaces are active and that epoxidation can take place over a wide O coverage regime.Keywords
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