A density functional theory based approach to extraframework aluminum species in zeolites

Article Abstract:

The structures of six different extraframework aluminum (EFAL) species, present in zeolities were studied by density functional theory methods. A T (sub 6) cluster (T=Si, Al), with different Si/Al ratios, was used to simulate the real zeolite Y structure and the coordination of the chosen EFAL species (Al (supper 3plus), Al (OH) (supper 2plus), AlO (supper plus), Al (OH) (sub 2plus), AlO (OH), and Al (OH)(sub 3).

Aluminum, Density functionals, Density functional theory

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ZnO clusters encapsulated inside micropores of zeolites studied by UV Raman and Laser-induced luminiscence spectroscopies

Article Abstract:

The preparation of sub-nanometric ZnO in the micropores of the host using microporous zeolites by the incipient wetness impregnation method is detailed. It is observed that the differences in the pore structure between the HZSM-5 and HY zeolites cause the absorption edge and the purple luminescence band of ZnO clusters in ZnO/HZSM-5 show a red shift in comparison with those of ZnO clusters in ZnO/HY.

Zinc oxide

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Electronic structure and stability of double six-membered rings of oxygen-bridged silicon and aluminum atoms related to cation site occupancy in FAU zeolites: a DFT study

Article Abstract:

The B3LYP method is used to study the electronic structure and relative stability of clusters with general composition (M(super n+))(sub x/n)H12Si(sub 12-x)Al(sub x)O18 with x = 0,2,4, M = H(super +), Li(super +), Na(super +), K(super +), Ca(super +2) forming double-six-membered rings (D6R). The oxygen atoms in proximity to the Bronsted acid emerge as Lewis basic sites.

Analysis, Oxides, Chemistry, Physical and theoretical, Physical chemistry

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