Affiliations: [a] Laboratorio de Fisico-Química de Superficies, Venezuela | [b] Laboratorio de Química Computacional, Centro de Química, IVIC, Apdo. Postal 20632, Caracas 1020-A, Venezuela | [x] Centro Nacional de Tecnologia Quimica CNTQ, Complejo Tecnologico Simon Rodriguez CTSR, La Carlota, Caracas, Venezuela | [y] Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas IVIC, Caracas, Venezuela
Correspondence:
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Corresponding author. Beulah Griffe, E-mail: [email protected].
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).
