Abstract
The chemisorption of molecular oxygen on a Pt(111) surface of a three layer slab model is examined using tight-binding extended Huckel calculations. On-top, 2-fold-bridge, and 3-fold-capped sites are considered. Chemisorption of O{sub 2} appears to be more favorable at the 2-fold site. The stabilization is due to the better overlap of the O{sub 2}2{sigma}{sub u} orbital with the Pt surface. Photoinitiated dissociation and desorption mechanisms of O{sub 2} are studied using an extended surface and a cluster model. Dissociation begins by stretching the O-O bond as the O{sub 2} {pi}* becomes occupied via electronic excitation. This results in a lowering in energy of the O{sub 2} {sigma}*, which is subsequently filled partially by electrons. Desorption is attributed to a {pi}*{sub z}(Pt-O) to {pi}*{sub z}(Pt-O)* excitation. Photodesorption and photodissociation of O{sub 2} on Pt(111) proceed via direct excitation of the adsorbate-substrate complex. 26 refs., 6 figs., 3 tabs.
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