| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 67137 | Journal of Molecular Catalysis A: Chemical | 2010 | 7 Pages |
Quantum chemistry calculations were carried out, using ONIOM2 methodology, in order to investigate the thiophene interaction with gold supported on silicoaluminophospates molecular sieves (Au/SAPO-11) catalysts. Two models were studied, one containing one Au atom per site, and the other with two Au atoms per site. Thiophene adsorption was found to be η1 type. This adsorption presents a ΔH of −13.2 and −9.7 kcal/mol, for the models with one Au atom (Au/SAPO-11), and two Au atoms (Au2/SAPO-11), respectively. The partial hydrogenation of the thiophene–Au/SAPO-11 and thiophene–Au2/SAPO-11 complexes gives 2,5-dihydrothiophene (DHT), with a ΔH of −23.0 and −36.8 kcal/mol, respectively. 2-Butene production was found in both models with further hydrogenation. Likewise the direct butadiene elimination is achieved, but only with the separated Au dimer (ΔH = −17.5 kcal/mol).
Graphical abstractQuantum chemistry calculations were carried out, using ONIOM2 methodology, in order to investigate the thiophene interaction with Au/SAPO-11 catalysts and further hydrogenation. The partial hydrogenation of the thiophene–Au/SAPO-11 complexes gives 2,5-dihydrothiophene (DHT) as seen in the figure.Figure optionsDownload full-size imageDownload as PowerPoint slide
