Hamburg 2001 – wissenschaftliches Programm

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O: Oberflächenphysik

O 21: Oberfl
ächenreaktionen (II)

O 21.7: Vortrag

Dienstag, 27. März 2001, 17:45–18:00, B

CO oxidation on transition metal surfaces — •Andreas Eichler and Jürgen Hafner — Institut für Materialphysik and
Center for Computational Materials Science
Universität Wien

CO oxidation belongs to the most fundamental processes in industrial and environmental catalysis. In order to improve the efficiency and selectivity of catalysts a sound understanding of this process on an atomistic level is necessary. We investigate CO oxidation over (111) and (100) surfaces of platinum, palladium and rhodium with first principles density functional theory calculations using the Vienna ab-initio simulation package (VASP). By calculating transition states, energy barriers and partition functions we calculate reaction rates on the basis of the ab-initio results using harmonic transition state theory. We present an analysis of the reaction on the different surface in comparison with experimental results. In addition the influence of different exchange correlation functionals is discussed.