ИСТИНА

Pd supported catalysts are widely accepted as the most active ones for combustion of methane. Owing to the easy Pd oxidation and inertness of Pd(O*), the PdO phase is the most active oxidant that should be regenerated in the redox process. The processes of PdO formation from oxidized Pd(O*) are poorly understood. In this work, we consider the oxygen diffusion process from the surface to the deeper Pd layers of a Pd(100)/γ-Al2O3(100) slab model. First, we propose a method to reduce the size of the slab model taking into account the charge distribution (Fig. 1) and the geometry of the Pd layers as in ref. [1]. Using a small Pd slab, a series of oxidized Pd surfaces covered by both atomic O and peroxo-species is obtained. Respective coverages span an O concentration interval around the c(2×2) Pd(O*) oxidized model studied herein.