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O: Fachverband Oberflächenphysik

O 45: Heterogeneous catalysis

O 45.6: Vortrag

Donnerstag, 26. März 2009, 11:45–12:00, SCH A215

Carbon in palladium catalysts — •Nicola Seriani, Florian Mittendorfer, and Georg Kresse — University of Vienna, Austria

A carbon-rich film at the surface of a palladium catalyst is thought to be responsible for the high selectivity observed in partial hydrogenation reactions [1]. The exact nature of this phase is still unclear. We have employed density functional theory as implemented in VASP to investigate the Pd-C configuration space and the thermodynamic stability of possible phases. Bulk carbides, intercalated graphite, diamond-like phases and dissolved carbon have been considered. The calculated core level shifts and formation energies exclude the formation of a bulk carbide, as suggested in Ref. [1]. A more complex picture involving graphite and dissolved carbon arises from our calculations. The results shed light on the complex Pd-C interactions important for partial hydrogenation catalysis.

[1] D. Teschner et al., Science 320, 86 (2008).