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

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 PdO_x surfaces and reveal facile dissociation on under-coordinated Pd sites in PdO(101) or metallic surfaces. This is in agreement with the experiments.