Comparative theoretical study of Au1-3 and Cu1-3 clusters supported on SAPO-11 and their interactions with CO

Beulah Griffe; Joaquín L. Brito; Anibal Sierraalta

doi:10.3233/JCM-160664

Comparative theoretical study of Au_1-3 and Cu_1-3 clusters supported on SAPO-11 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 carried out 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 aggregates to analyze the geometries of small clusters of Au_1-3 and Cu_1-3 supported on SAPO-11. Similarly CO-Au_1-3/SAPO-11 and CO-Cu_1-3/SAPO-11 moieties obtained by their interaction with CO, were calculated and the results of both cases are compared. The formation energy ΔE_F of the metal aggregates and with CO adsorption, C-O and M-CO bond distances and calculated CO stretching frequencies are reported.The most stable structures of the aggregates of Au_1-3 and Cu_1-3/SAPO-11 are similar, Au₃ exhibits acute triangle geometry and Cu₃ shows isosceles triangle with a large side geometry. The CO ΔE_ads values reveal that the CO adsorption is more stable in Au_1-3/SAPO-11 than in Cu_1-3/SAPO-11. Au-CO distances are larger than Cu-CO.

Original language	English
Pages (from-to)	89-96
Number of pages	8
Journal	Journal of Computational Methods in Sciences and Engineering
Volume	17
Issue number	1
DOIs	https://doi.org/10.3233/JCM-160664
State	Published - 2017
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2017 - IOS Press and the authors. All rights reserved.

Keywords

Au-aggregates
Cu-aggregates
ONIOM
quantum chemistry
theoretical calculations

Access to Document

10.3233/JCM-160664

Cite this

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title = "Comparative theoretical study of Au1-3 and Cu1-3 clusters supported on SAPO-11 and their interactions with CO",

abstract = "Quantum chemistry calculations were carried out 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 aggregates to analyze the geometries of small clusters of Au1-3 and Cu1-3 supported on SAPO-11. Similarly CO-Au1-3/SAPO-11 and CO-Cu1-3/SAPO-11 moieties obtained by their interaction with CO, were calculated and the results of both cases are compared. The formation energy ΔEF of the metal aggregates and with CO adsorption, C-O and M-CO bond distances and calculated CO stretching frequencies are reported.The most stable structures of the aggregates of Au1-3 and Cu1-3/SAPO-11 are similar, Au3 exhibits acute triangle geometry and Cu3 shows isosceles triangle with a large side geometry. The CO ΔEads values reveal that the CO adsorption is more stable in Au1-3/SAPO-11 than in Cu1-3/SAPO-11. Au-CO distances are larger than Cu-CO.",

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T1 - Comparative theoretical study of Au1-3 and Cu1-3 clusters supported on SAPO-11 and their interactions with CO

AU - Griffe, Beulah

AU - Brito, Joaquín L.

AU - Sierraalta, Anibal

PY - 2017

Y1 - 2017

N2 - Quantum chemistry calculations were carried out 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 aggregates to analyze the geometries of small clusters of Au1-3 and Cu1-3 supported on SAPO-11. Similarly CO-Au1-3/SAPO-11 and CO-Cu1-3/SAPO-11 moieties obtained by their interaction with CO, were calculated and the results of both cases are compared. The formation energy ΔEF of the metal aggregates and with CO adsorption, C-O and M-CO bond distances and calculated CO stretching frequencies are reported.The most stable structures of the aggregates of Au1-3 and Cu1-3/SAPO-11 are similar, Au3 exhibits acute triangle geometry and Cu3 shows isosceles triangle with a large side geometry. The CO ΔEads values reveal that the CO adsorption is more stable in Au1-3/SAPO-11 than in Cu1-3/SAPO-11. Au-CO distances are larger than Cu-CO.

AB - Quantum chemistry calculations were carried out 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 aggregates to analyze the geometries of small clusters of Au1-3 and Cu1-3 supported on SAPO-11. Similarly CO-Au1-3/SAPO-11 and CO-Cu1-3/SAPO-11 moieties obtained by their interaction with CO, were calculated and the results of both cases are compared. The formation energy ΔEF of the metal aggregates and with CO adsorption, C-O and M-CO bond distances and calculated CO stretching frequencies are reported.The most stable structures of the aggregates of Au1-3 and Cu1-3/SAPO-11 are similar, Au3 exhibits acute triangle geometry and Cu3 shows isosceles triangle with a large side geometry. The CO ΔEads values reveal that the CO adsorption is more stable in Au1-3/SAPO-11 than in Cu1-3/SAPO-11. Au-CO distances are larger than Cu-CO.

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KW - Cu-aggregates

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KW - theoretical calculations

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