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Theoretical study of the CO catalytic oxidation on Au/SAPO‐11 zeolite
Author(s) -
Griffe Beulah,
Sierraalta Anibal,
Brito Joaquín L.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22718
Subject(s) - catalysis , chemistry , molecular sieve , zeolite , adsorption , exothermic reaction , catalytic oxidation , atom (system on chip) , quantum chemical , inorganic chemistry , computational chemistry , molecule , organic chemistry , computer science , embedded system
Quantum chemistry calculations were carried out, using ONIOM2 methodology, to investigate the CO adsorption and oxidation on gold supported on Silicoaluminophospates (SAPO) molecular sieves Au/SAPO‐11 catalysts. Two models were studied, one containing one Au atom per site (AuSAPO‐11), and the other with two Au atoms per site (Au 2 SAPO‐11). The results reveal that the CO adsorption and oxidation are exothermic on Au/SAPO11 with an Δ E of −41.0 kcal/mol and Δ E = −52.0 kcal/mol, for the adsorption and oxidation, respectively. On the Au 2 SAPO‐11 model, the CO adsorption and oxidation reaction occur, with a Δ E of −29.7 kcal/mol and −52 kcal/mol, respectively. According to our results, the oxidation reaction exhibits an Eley‐Rideal type mechanism with adsorbed CO. The theoretical calculations reveal that this type of material could be interesting to disperse Au and consequently to strengthen its catalytic use for different reactions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2573–2582, 2010