New insights into ethene epoxidation on two oxidized Ag[111] surfaces.
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.
Bocquet
Marie-Laure
ML
Laboratoire de Chimie, UMR 5532, Ecole Normale Supérieure, Lyon, France. mbocquet@ens-lyon.fr
Michaelides
Angelos
A
Loffreda
David
D
Sautet
Philippe
P
Alavi
Ali
A
King
David A
DA