| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5425469 | Surface Science | 2006 | 5 Pages |
Abstract
Density functional calculations are reported for NO2 adsorption on BaO(1Â 0Â 0) films supported on Pt. The metal is predicted to largely stabilize NO2 adsorption. The phenomenon is most pronounced for a two layer BaO film, but clearly present for films as thick as five oxide layers. From the different contributions to the adsorption energy, the stabilization is found to originate from an increased oxide-metal bonding. The results stress the complex nature of molecular-surface interactions in multi-component systems, and have implications for the understanding of surface processes in heterogeneous catalysis.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Peter Broqvist, Henrik Grönbeck,