O-W-Fre-16 The Active Phase of Palladium during Methane Oxidation: A Combined DFT and Surface X-Ray Diffraction Study

Wednesday, June 5, 2013: 5:00 PM
French (Galt House Hotel)
Henrik Grönbeck1, Anders Hellman1, Adriana Trinchero1, Per-Anders Carlsson1, Johan Gustafson2, Edvin Lundgren2 and Jesper N. Andersen2, (1)Chalmers University of Technology, Sweden, (2)University of Lund, Sweden.
Density functional theory and in situ surface X-ray diffraction are used to identify atomic sites yielding high methane conversion. Calculations are performed for methane dissociation over Pd and PdOx surfaces and reveal facile dissociation on under-coordinated Pd sites in PdO(101) or metallic surfaces. This is in agreement with the experiments.

Extended Abstracts: