The newly developed density functional theory, M08-HX, was applied to investigate the strength and location of Br�nsted acid sites, =Si-O(H)-Al=, in the new ITQ-34 zeolite. The 25 Br�nsted acid sites generated from the nine different Al-substitited ITQ-34 zeolite were calculated at the M08-HX/6-31G(d,p) level of theory. The 5T cluster model was employed for the acid site. The most favorable positions for the ITQ-34 were Al3(O4H), Al4(O3H) and Al4(O13H). To determine the acid strength, the pyridine is selected to adsorb on the 28T quantum clusters. The calculated adsorption energies are -38.5, -41.4 and -42.3 kcal/mol for Al3(O4H), Al4(O3H) and Al4(O13H) positions, respectively. The adsorption energies compared well with H-FAU zeolite (-43.1 kcal/mol). These important findings will be useful for applications of this new zeolite in areas of adsorption separation and catalysis adsorption.

Strength and BrØnsted acid sites of ITQ-34/pyridine complexes: A newly developed density functional theory study

241st National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.