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Oxygen chemisorption on Pt(111) surface

We have performed density functional calculations of O chemisorbed on a Pt(111) surface, for various chemisorption sites and geometries.We determined the forces acting on the surrounding substrate atoms before these are allowed to relax. The forces in the surface plane are quite large when allowed by symmetry. We have subsequently allowed the substrate to fully relax, and found the energy of adsorption into various sites, and the related relaxation of the substrate.These results can be used to determine the relative stability ofvarious sites, diffusion paths, and other related quantities.

density functional theory; chemisorption; chemisorption; metal surfaces; oxygen; platinum

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