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New insights into ethene epoxidation on two oxidized Ag[111] surfaces
Marie-Laure Bocquet1, Angelos Michaelides, David Loffreda
1Laboratoire de Chimie, UMR 5532, Ecole Normale Supérieure, Lyon, France. mbocquet@ens-lyon.fr
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.
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