Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation Full article
Journal |
Catalysis Today
ISSN: 0920-5861 , E-ISSN: 1873-4308 |
||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Output data | Year: 2020, Volume: 357, Pages: 368-379 Pages count : 12 DOI: 10.1016/j.cattod.2019.11.018 | ||||||||||||
Tags | Al2O3; Heterogeneous catalysis; Oxidation; Pd; Periodic DFT; СН4 | ||||||||||||
Authors |
|
||||||||||||
Affiliations |
|
Funding (2)
1 | Russian Foundation for Basic Research | 17-53-18026 |
2 | Bulgarian Science Fund | DNTS/Russia/01/1 |
Abstract:
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. © 2019 Elsevier B.V.
Cite:
Rybakov A.A.
, Bryukhanov I.A.
, Larin A.V.
, Todorova S.
, Vercauteren D.P.
, Zhidomirov G.M.
Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation
Catalysis Today. 2020. V.357. P.368-379. DOI: 10.1016/j.cattod.2019.11.018 WOS Scopus РИНЦ
Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation
Catalysis Today. 2020. V.357. P.368-379. DOI: 10.1016/j.cattod.2019.11.018 WOS Scopus РИНЦ
Dates:
Submitted: | Jan 2, 2019 |
Accepted: | Nov 19, 2019 |
Published online: | Dec 9, 2019 |
Published print: | Nov 1, 2020 |
Identifiers:
Web of science | WOS:000579549200038 |
Scopus | 2-s2.0-85076833191 |
Elibrary | 45484427 |
Chemical Abstracts | 2019:2463421 |
OpenAlex | W2993393164 |