Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5364238 | Applied Surface Science | 2008 | 5 Pages |
Abstract
Mechanism of the associative desorption of oxygen from the Pt(1Â 1Â 1) surface has been studied on atomic level by means of density-functional calculations. Key to the association of two oxygen adatoms into the O2 molecule is the excitation of one of the adatoms to on-top site, where it becomes essentially neutral. The related redistribution of the electronic density at the O adatom leads to the appearance of the lateral attraction with the other O atom, thus providing an efficient channel for associative desorption. Calculated local densities of states resemble the transformation of the electronic structure of adsorbed O adatoms from the reactive to bound state in the course of association.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
I.N. Yakovkin, N.V. Petrova,