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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). © 2009 - IOS Press and the authors. All rights reserved.

Año de publicación:

2009

Keywords:

    Fuente:

    googlegoogle
    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Catálisis
    • Ingeniería química

    Áreas temáticas:

    • Química física
    • Química inorgánica
    • Tecnología de productos químicos industriales

    Contribuidores:

    Sierraalta A.Sierraalta A.
    Griffe B.Griffe B.
    Joaquin L. BritoJoaquin L. Brito