Theoretical study of the Ga/SAPO-11 catalyst

Sierraalta, Aníbal; Guillén, Yajaira; López, Carmen M.; Martínez, R. Fernando; Ruette, Fernando; Machado, Francisco J.; Rosa-Brussin, Marcos; Soscún, Humberto

doi:10.1016/j.molcata.2005.08.011

Cited by 3 publications

(2 citation statements)

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“…The Ga interaction with the atoms in the basin provides a greater stabilization energy for the Ga species. In agreement with the experimental evidence and previous calculations [26,38], the results of Table 2 Reaction 8 of Table 2 shows that the reaction of the [Ga] + species with NH 3 is energetically favorable, which reveals a Lewis acid character for [Ga] + . Moreover, the [Ga] + can interact simultaneously with two NH 3 molecules as shown in Table 2 (reactions 9a and 9b).…”

Section: On the Thermodynamics Of Ga Speciessupporting

confidence: 89%

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ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Sierraalta

Áñez

Ehrmann

2007

Journal of Molecular Catalysis A: Chemical

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Section: On the Thermodynamics Of Ga Speciessupporting

confidence: 89%

“…This model comprises a total of 506 atoms. The SM2-SM3 rule [27,28], and results of previous calculations [26] were applied to localize the Si islands inside the 4T10 four layer model (see Fig. 2b).…”

Section: Models and Methodologymentioning

confidence: 99%

ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Sierraalta

Áñez

Ehrmann

2007

Journal of Molecular Catalysis A: Chemical

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Theoretical study of the CO catalytic oxidation on Au/SAPO‐11 zeolite

Griffe

Sierraalta

Brito

2010

Int J of Quantum Chemistry

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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 (AuASAPO-11), and the other with two Au atoms per site (Au 2 ASAPO-11). The results reveal that the CO adsorption and oxidation are exothermic on Au/SAPO11 with an DE of À41.0 kcal/mol and DE ¼ À52.0 kcal/mol, for the adsorption and oxidation, respectively. On the Au 2 ASAPO-11 model, the CO adsorption and oxidation reaction occur, with a DE of À29.7 kcal/mol and À52 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.

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