Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001)

Vladimir A. Nasluzov; Tatyana V. Shulimovich; Elena A. Ivanova-Shor; Aleksey M. Shor; Notker Rösch

doi:10.1016/j.cplett.2010.06.004

Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al₂O₃(0001)

Vladimir A. Nasluzov, Tatyana V. Shulimovich, Elena A. Ivanova-Shor, Aleksey M. Shor, Notker Rösch

Professur für Theoretische Chemie (2008 — 2024)

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

3 Zitate (Scopus)

Abstract

We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a α-Al₂O₃(0001) model surface, partially covered by μ₁ and μ₃ hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface μ₁-OH group and are 0.24-0.79 eV more stable than the corresponding Au_n complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.

Originalsprache	Englisch
Seiten (von - bis)	243-248
Seitenumfang	6
Fachzeitschrift	Chemical Physics Letters
Jahrgang	494
Ausgabenummer	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.06.004
Publikationsstatus	Veröffentlicht - 19 Juli 2010

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10.1016/j.cplett.2010.06.004

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title = "Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001)",

abstract = "We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a α-Al2O3(0001) model surface, partially covered by μ1 and μ3 hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface μ1-OH group and are 0.24-0.79 eV more stable than the corresponding Aun complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.",

author = "Nasluzov, {Vladimir A.} and Shulimovich, {Tatyana V.} and Ivanova-Shor, {Elena A.} and Shor, {Aleksey M.} and Notker R{\"o}sch",

note = "Funding Information: This work was supported by an integration project of the Siberian Branch of the Russian Academy of Sciences (grant no. 79), project no. 51 of the Priority Program no. 27 of the Presidium of the Russian Academy of Sciences, Volkswagen Foundation (grant I/73 653), and Fonds der Chemischen Industrie (Germany).",

year = "2010",

month = jul,

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doi = "10.1016/j.cplett.2010.06.004",

language = "English",

volume = "494",

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journal = "Chemical Physics Letters",

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T1 - Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001)

AU - Nasluzov, Vladimir A.

AU - Shulimovich, Tatyana V.

AU - Ivanova-Shor, Elena A.

AU - Shor, Aleksey M.

AU - Rösch, Notker

N1 - Funding Information: This work was supported by an integration project of the Siberian Branch of the Russian Academy of Sciences (grant no. 79), project no. 51 of the Priority Program no. 27 of the Presidium of the Russian Academy of Sciences, Volkswagen Foundation (grant I/73 653), and Fonds der Chemischen Industrie (Germany).

PY - 2010/7/19

Y1 - 2010/7/19

N2 - We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a α-Al2O3(0001) model surface, partially covered by μ1 and μ3 hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface μ1-OH group and are 0.24-0.79 eV more stable than the corresponding Aun complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.

AB - We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a α-Al2O3(0001) model surface, partially covered by μ1 and μ3 hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface μ1-OH group and are 0.24-0.79 eV more stable than the corresponding Aun complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.

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U2 - 10.1016/j.cplett.2010.06.004

DO - 10.1016/j.cplett.2010.06.004

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SN - 0009-2614

VL - 494

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EP - 248

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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