Theoretical study of small clusters Au3-4 on Au/SAPO-11 catalysts and their interactions with CO

Beulah Griffe; Joaquín L. Brito; Anibal Sierraalta

doi:10.3233/JCM-2012-0427

Theoretical study of small clusters Au_3-4 on Au/SAPO-11 catalysts and their interactions with CO

Beulah Griffe
, Joaquín L. Brito
, Anibal Sierraalta

Instituto Venezolano de Investigaciones Científicas

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au₃SAPO-11, Au ₄/SAPO-11, CO-Au₃/SAPO-11 and CO-Au₄/SAPO-11 aggregates to analyze the geometries of small clusters of Au₃ and Au₄ on SAPO-11 support. Au₃ cluster present a triangle structure in Au₃/SAPO-11. Au₄ cluster shows a Y shaped structure in Au₄/SAPO-11. Au₄ as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au₃ and Au₄/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ E_F of the aggregates and the CO adsorption energy ΔE_ads on them are presented.

Original language	English
Pages (from-to)	391-396
Number of pages	6
Journal	Journal of Computational Methods in Sciences and Engineering
Volume	12
Issue number	4-6
DOIs	https://doi.org/10.3233/JCM-2012-0427
State	Published - 2012
Externally published	Yes

Keywords

Au-aggregates
ONIOM
quantum chemistry
theoretical calculations

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10.3233/JCM-2012-0427

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title = "Theoretical study of small clusters Au3-4 on Au/SAPO-11 catalysts and their interactions with CO",

abstract = "Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3SAPO-11, Au 4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3 cluster present a triangle structure in Au3/SAPO-11. Au4 cluster shows a Y shaped structure in Au4/SAPO-11. Au4 as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au3 and Au4/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ EF of the aggregates and the CO adsorption energy ΔEads on them are presented.",

keywords = "Au-aggregates, ONIOM, quantum chemistry, theoretical calculations",

author = "Beulah Griffe and Brito, \{Joaqu{\'i}n L.\} and Anibal Sierraalta",

year = "2012",

doi = "10.3233/JCM-2012-0427",

language = "Ingl{\'e}s",

volume = "12",

pages = "391--396",

journal = "Journal of Computational Methods in Sciences and Engineering",

issn = "1472-7978",

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number = "4-6",

}

TY - JOUR

T1 - Theoretical study of small clusters Au3-4 on Au/SAPO-11 catalysts and their interactions with CO

AU - Griffe, Beulah

AU - Brito, Joaquín L.

AU - Sierraalta, Anibal

PY - 2012

Y1 - 2012

N2 - Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3SAPO-11, Au 4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3 cluster present a triangle structure in Au3/SAPO-11. Au4 cluster shows a Y shaped structure in Au4/SAPO-11. Au4 as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au3 and Au4/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ EF of the aggregates and the CO adsorption energy ΔEads on them are presented.

AB - Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3SAPO-11, Au 4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3 cluster present a triangle structure in Au3/SAPO-11. Au4 cluster shows a Y shaped structure in Au4/SAPO-11. Au4 as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au3 and Au4/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ EF of the aggregates and the CO adsorption energy ΔEads on them are presented.

KW - Au-aggregates

KW - ONIOM

KW - quantum chemistry

KW - theoretical calculations

UR - https://www.scopus.com/pages/publications/84872280528

U2 - 10.3233/JCM-2012-0427

DO - 10.3233/JCM-2012-0427

M3 - Artículo

AN - SCOPUS:84872280528

SN - 1472-7978

VL - 12

SP - 391

EP - 396

JO - Journal of Computational Methods in Sciences and Engineering

JF - Journal of Computational Methods in Sciences and Engineering

IS - 4-6

ER -

Theoretical study of small clusters Au_3-4 on Au/SAPO-11 catalysts and their interactions with CO

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Keywords

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