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 - http://www.scopus.com/inward/record.url?scp=78650605989&partnerID=8YFLogxK
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 -