Physics – Condensed Matter – Materials Science
Scientific paper
1997-02-04
Physics
Condensed Matter
Materials Science
5 pages, 4 figures, Phys. Rev. Letters, Feb. 1997, in print
Scientific paper
10.1103/PhysRevLett.78.1500
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction pathways of the speculated mechanism. We will show that the exceptionally high rate is actuated by a weakly but nevertheless well bound (1x1) oxygen adsorbate layer. Furthermore it is found that reactions via scattering of gas-phase CO at the oxygen covered surface may play an important role. Our analysis reveals, however, that reactions via adsorbed CO molecules (the so-called Langmuir-Hinshelwood mechanism) dominate.
Scheffler Marc
Stampfl Catherine
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