Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus minor Impact for CH4 Dissociation

Andrey Rybakov, I.A. Bryukhanov, Alexander Larin, Silvia Zh. Todorova, Daniel Vercauteren, Georgii ZHIDOMIROV

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Résumé

Multi-layer Pd(100)/γ-Al2O3(100) slab models were constructed over a non-defective γ-Al2O3 (100) surface in order to study the Pd oxidation steps including penetration of atomic oxygen from the surface to Pd bulk. The modeling using periodic DFT/PBE revealed that near the surface both chemisorbed O atoms or physisorbed O2 can play a promotive role regarding O diffusion starting from c(2 × 2) model of O adsorption. The calculated activation energies E# for O diffusion from Pd(100) surface approach experimental E# values between the deeper layers while underestimate the rearrangement barriers at the surface. We also calculated the activation energies of CH4 and O2 dissociation considering different Pd-Pd distances in the Pd and oxidized Pd(O*) layers on different types of oxide support shown earlier.
langue originaleAnglais
Pages (de - à)368-379
Nombre de pages12
journalCatalysis Today
Volume357
Date de mise en ligne précoce9 déc. 2020
Les DOIs
Etat de la publicationPublié - 2020

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