Small Gold Species Supported on Alumina. A Computational Study of α-Al2O3(0001) and γ-Al2O3(001) Using an Embedded-Cluster Approach Научная публикация
Журнал |
Physica Status Solidi (B): Basic Research
ISSN: 0370-1972 , E-ISSN: 1521-3951 |
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Вых. Данные | Год: 2010, Том: 247, Номер: 5, Страницы: 1023-1031 Страниц : 9 DOI: 10.1002/pssb.200945452 | ||||||||
Ключевые слова | ELASTIC POLARIZABLE ENVIRONMENT; REGULAR MGO(001) SURFACE; D-METAL ATOMS; CO OXIDATION; PD ATOMS; AU ATOMS; ADSORPTION; MODELS; DFT; NANOPARTICLES | ||||||||
Авторы |
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Организации |
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Информация о финансировании (5)
1 | Сибирское отделение Российской академии наук | 79 |
2 | Президиум РАН | 51 |
3 | Volkswagen Foundation | 1173653 |
4 | Verband der Chemischen Industrie | |
5 | German Research Foundation | SPP 1153 |
Реферат:
We calculated the structures of and analyzed the bonding in adsorption complexes of small gold species Aun on α-Al2O3(0001), n = 1–6, and γ-Al2O3(001), n = 1–5. We applied a scalar-relativistic gradient-corrected density functional (DF) method to cluster models of the support that were embedded in an extended elastic polarizable environment (EPE). The shortest Au[BOND]O distances, 204–211 pm, are consistent with extended X-ray adsorption fine structure (EXAFS) data for gold clusters on alumina surfaces. The calculated total adsorption energies increase with cluster nuclearity, up to n = 4, but drop for larger adsorbed species. In the gas phase, these small gold clusters exhibit a planar structure which they keep, oriented parallel to the surface, as adsorbates on α-Al2O3(0001). Unfavorable energy contributions result for larger clusters as their planar shape is notably distorted by the interaction with the support which amounts to 0.5–1.5 eV. On γ-Al2O3(001), also the larger gold clusters retain their intrinsic planar structure as they adsorb oriented perpendicular to the surface. The corresponding adsorption energies are slightly smaller, 0.3–1.2 eV.
Библиографическая ссылка:
Nasluzov V.A.
, Shulimovich T.V.
, Shor A.M.
, Bukhtiyarov V.I.
, Rösch N.
Small Gold Species Supported on Alumina. A Computational Study of α-Al2O3(0001) and γ-Al2O3(001) Using an Embedded-Cluster Approach
Physica Status Solidi (B): Basic Research. 2010. V.247. N5. P.1023-1031. DOI: 10.1002/pssb.200945452 WOS Scopus РИНЦ
Small Gold Species Supported on Alumina. A Computational Study of α-Al2O3(0001) and γ-Al2O3(001) Using an Embedded-Cluster Approach
Physica Status Solidi (B): Basic Research. 2010. V.247. N5. P.1023-1031. DOI: 10.1002/pssb.200945452 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 29 сент. 2009 г. |
Принята к публикации: | 22 дек. 2009 г. |
Опубликована online: | 28 янв. 2010 г. |
Опубликована в печати: | 1 мая 2010 г. |
Идентификаторы БД:
Web of science | WOS:000278344100004 |
Scopus | 2-s2.0-77954190726 |
РИНЦ | 15324994 |
Chemical Abstracts | 2010:582825 |
Chemical Abstracts (print) | 154:96260 |
OpenAlex | W2018206058 |