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

Research output: Contribution to journalReview articlepeer-review


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.
Original languageEnglish
Pages (from-to)368-379
Number of pages12
JournalCatalysis Today
Early online date9 Dec 2020
Publication statusPublished - 2020


  • Pd
  • Al2O3
  • CH4
  • Oxidation
  • Periodic DFT
  • Heterogeneous catalysis
  • СН4


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