ja0297741_si_001.pdf (643.38 kB)

New Insights into Ethene Epoxidation on Two Oxidized Ag{111} Surfaces

Download (643.38 kB)
journal contribution
posted on 17.04.2003 by Marie-Laure Bocquet, Angelos Michaelides, David Loffreda, Philippe Sautet, Ali Alavi, David A. King
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.