CO oxidation at Pd(100): A first-principles constrained thermodynamics study

Details CO oxidation at Pd(100): A first-principles constrained thermodynamics study CO oxidation at Pd(100): A first-principles constrained thermodynamics study

2007-01-31

arxiv.org/abs/cond-mat/0701777v1

Physics

Condensed Matter

Materials Science

13 pages including 7 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

10.1103/PhysRevB.75.205433

The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically relevant gas phase conditions. Using the CO oxidation at Pd(100) as example, we investigate the composition and structure of this model catalyst surface over a wide range of (T,p)-conditions within a multiscale modeling approach where density-functional theory is linked to thermodynamics. The results show that under the catalytically most relevant gas phase conditions a thin surface oxide is the most stable "phase" and that the system is actually very close to a transition between this oxidic state and a reduced state in form of a CO covered Pd(100) surface.

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