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).
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