ISSN:
1572-879X
Keywords:
O2 dissociation on Ag
;
thermochemistry
;
density functional theory calculations
;
olefin epoxidation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Density functional calculations for the dissociation of molecular oxygen on a Ag10 cluster model (seven surface and three subsurface atoms) of the [111] surface of silver are presented. The calculations show that the reaction pathway for the dissociation of molecular oxygen depends on the amount of cesium present on the surface. For the unpromoted surface, dissociation should have a low rate as the process is activated. As a single Cs atom is added to the cluster, O2 should readily dissociate since the process is kinetically and thermochemically favored. However, as a second Cs atom is added, the dissociation of O2 is quenched as the process is highly activated.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1019011725743
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