Small Gold Species Supported on Alumina. A Computational Study of α-Al2O3(0001) and γ-Al2O3(001) Using an Embedded-Cluster Approach Full article
Journal |
Physica Status Solidi (B): Basic Research
ISSN: 0370-1972 , E-ISSN: 1521-3951 |
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Output data | Year: 2010, Volume: 247, Number: 5, Pages: 1023-1031 Pages count : 9 DOI: 10.1002/pssb.200945452 | ||||||||
Tags | ELASTIC POLARIZABLE ENVIRONMENT; REGULAR MGO(001) SURFACE; D-METAL ATOMS; CO OXIDATION; PD ATOMS; AU ATOMS; ADSORPTION; MODELS; DFT; NANOPARTICLES | ||||||||
Authors |
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Affiliations |
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Funding (5)
1 | Siberian Branch of the Russian Academy of Sciences | 79 |
2 | Президиум РАН | 51 |
3 | Volkswagen Foundation | 1173653 |
4 | Verband der Chemischen Industrie | |
5 | German Research Foundation | SPP 1153 |
Abstract:
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.
Cite:
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
Dates:
Submitted: | Sep 29, 2009 |
Accepted: | Dec 22, 2009 |
Published online: | Jan 28, 2010 |
Published print: | May 1, 2010 |
Identifiers:
Web of science | WOS:000278344100004 |
Scopus | 2-s2.0-77954190726 |
Elibrary | 15324994 |
Chemical Abstracts | 2010:582825 |
Chemical Abstracts (print) | 154:96260 |
OpenAlex | W2018206058 |