Abstract
Abstract : The silver surface catalyzed epoxidation of ethylene using molecular oxygen as an oxygen donor been studied using extended Huckel calculations. Five types of absorbed molecular oxygen on an Ag(110) surface have been considered, an end-on adsorption on top of silver, a peroxidic adsorbed molecular oxygen, both on a silver atom on the surface or bound to one in the second layer, and finally molecular oxygen bridging between two silver atoms in the (110) and the (001) direction. For atomic adsorbed oxygen four types of geometries have been considered: two adsorption geometries on top of a silver atom, one on the surface and one in the second layer, and two bridging positions, one between two silver atoms in the (110) direction and the other in the (001) direction. The calculations indicate that the most probable adsorption sites for molecular oxygen are end-on or bridging between two silver atoms in the (110) or (001) directions; for atomically absorbed oxygen the adsorption on top of a silver atom on the surface, or bridging between two silver atoms in the (110) direction, are favored.
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