Density functional theory study of ethylene partial oxidation on Ag7 clusters

The partial oxidation reaction of ethylene on neutral and anionic Ag7 clusters has been studied using the BPW91 hybrid DFT method with the Stuttgart RSC97 relativistic pseudopotential for the 28-electron ionic core of Ag. The atomic oxygen reaction mechanism is mainly addressed. Results show that the reaction occurs via a stable oxametallacycle intermediate ( Ag 7 OC 2 H 4 p , p = 0 or −1), but it involves small reaction barriers along the reaction path. The ZPE-corrected barrier heights are obtained as 0.7–6.5 kcal/mole. In addition, the structure and anionic effects of Ag7 clusters are also discussed.