Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation Научная публикация
Журнал |
Catalysis Today
ISSN: 0920-5861 , E-ISSN: 1873-4308 |
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Вых. Данные | Год: 2020, Том: 357, Страницы: 368-379 Страниц : 12 DOI: 10.1016/j.cattod.2019.11.018 | ||||||||||||
Ключевые слова | Al2O3; Heterogeneous catalysis; Oxidation; Pd; Periodic DFT; СН4 | ||||||||||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Российский фонд фундаментальных исследований | 17-53-18026 |
2 | Фонд „Научни изследвания” | DNTS/Russia/01/1 |
Реферат:
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.
Библиографическая ссылка:
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
Даты:
Поступила в редакцию: | 2 янв. 2019 г. |
Принята к публикации: | 19 нояб. 2019 г. |
Опубликована online: | 9 дек. 2019 г. |
Опубликована в печати: | 1 нояб. 2020 г. |
Идентификаторы БД:
Web of science | WOS:000579549200038 |
Scopus | 2-s2.0-85076833191 |
РИНЦ | 45484427 |
Chemical Abstracts | 2019:2463421 |
OpenAlex | W2993393164 |