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Theoretical study of the CO catalytic oxidation on Au/SAPO‐11 zeolite by Beulah Griffe; Anibal Sierraalta; Joaquín L. Brito is a Physics and Astronomy article available to read on EtoBox.

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## Abstract Quantum chemistry calculations were carried out, using ONIOM2 methodology, to investigate the CO adsorption and oxidation on gold supported on Silicoaluminophospates (SAPO) molecular sieves Au/SAPO‐11 catalysts. Two models were studied, one containing one Au atom per site (AuSAPO‐11), and the other with two Au atoms per site (Au~2~SAPO‐11). The results reveal that the CO adsorption and oxidation are exothermic on Au/SAPO11 with an Δ__E__ of −41.0 kcal/mol and Δ__E__ = −52.0 kcal/mol, for the adsorption and oxidation, respectively. On the Au~2~SAPO‐11 model, the CO adsorption and oxidation reaction occur, with a Δ__E__ of −29.7 kcal/mol and −52 kcal/mol, respectively. According to our results, the oxidation reaction exhibits an Eley‐Rideal type mechanism with adsorbed CO. The theoretical calculations reveal that this type of material could be interesting to disperse Au and consequently to strengthen its catalytic use for different reactions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2573–2582, 2010

Who reads Theoretical study of the CO catalytic oxidation on Au/SAPO‐11 zeolite?

Author

Beulah Griffe; Anibal Sierraalta; Joaquín L. Brito

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2010

Language

EN

Field

Physics and Astronomy (Physical Sciences)