Theoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts

Beulah Griffe; Anibal Sierraalta; Joaquin L. Brito

doi:10.3233/JCM-2009-0303

Theoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts

Beulah Griffe
, Anibal Sierraalta
, Joaquin L. Brito

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

6 Scopus citations

Abstract

In this study, we carried out two-layer ONIOM calculations to determine the energy changes for the gold-exchanged silicoaluminophospate (Au/SAPO-11) catalysts interaction with CO, H₂, and H₂O molecules, and the formation of possible intermediate species, such as HO = C = OH. The results reveal that the [CO(OH)Au(H)]⁺ and [H⁺OHAu]⁺ species formation as well as HCOOH and the HO=C=OH intermediate formation are energetically favorable processes. This work shows for the first time the potential ability of the Au/SAPO-11 catalyst to perform water gas shift reaction (WGS).

Original language	English
Pages (from-to)	281-287
Number of pages	7
Journal	Journal of Computational Methods in Sciences and Engineering
Volume	9
Issue number	4-6
DOIs	https://doi.org/10.3233/JCM-2009-0303
State	Published - 2009
Externally published	Yes

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10.3233/JCM-2009-0303

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title = "Theoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts",

abstract = "In this study, we carried out two-layer ONIOM calculations to determine the energy changes for the gold-exchanged silicoaluminophospate (Au/SAPO-11) catalysts interaction with CO, H2, and H2O molecules, and the formation of possible intermediate species, such as HO = C = OH. The results reveal that the [CO(OH)Au(H)]+ and [H+OHAu]+ species formation as well as HCOOH and the HO=C=OH intermediate formation are energetically favorable processes. This work shows for the first time the potential ability of the Au/SAPO-11 catalyst to perform water gas shift reaction (WGS).",

author = "Beulah Griffe and Anibal Sierraalta and Brito, \{Joaquin L.\}",

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doi = "10.3233/JCM-2009-0303",

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

issn = "1472-7978",

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TY - JOUR

T1 - Theoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts

AU - Griffe, Beulah

AU - Sierraalta, Anibal

AU - Brito, Joaquin L.

PY - 2009

Y1 - 2009

N2 - In this study, we carried out two-layer ONIOM calculations to determine the energy changes for the gold-exchanged silicoaluminophospate (Au/SAPO-11) catalysts interaction with CO, H2, and H2O molecules, and the formation of possible intermediate species, such as HO = C = OH. The results reveal that the [CO(OH)Au(H)]+ and [H+OHAu]+ species formation as well as HCOOH and the HO=C=OH intermediate formation are energetically favorable processes. This work shows for the first time the potential ability of the Au/SAPO-11 catalyst to perform water gas shift reaction (WGS).

AB - In this study, we carried out two-layer ONIOM calculations to determine the energy changes for the gold-exchanged silicoaluminophospate (Au/SAPO-11) catalysts interaction with CO, H2, and H2O molecules, and the formation of possible intermediate species, such as HO = C = OH. The results reveal that the [CO(OH)Au(H)]+ and [H+OHAu]+ species formation as well as HCOOH and the HO=C=OH intermediate formation are energetically favorable processes. This work shows for the first time the potential ability of the Au/SAPO-11 catalyst to perform water gas shift reaction (WGS).

UR - https://www.scopus.com/pages/publications/78650605989

U2 - 10.3233/JCM-2009-0303

DO - 10.3233/JCM-2009-0303

M3 - Artículo

AN - SCOPUS:78650605989

SN - 1472-7978

VL - 9

SP - 281

EP - 287

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 the water effect on CO adsorbed over Au/SAPO-11 catalysts

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