Inelastic Neutron Scattering Study of the Aluminum and Bronsted Site Location in Aluminosilicate LTA Zeolites

摘要

Inelastic neutron scattering (INS) has been employed to determine the location of aluminum and Bronsted acid sites in an LTA-5 sample (Si/AL = 5) with few defects of connectivity. A large number of Al and Bronsted distributions were computationally generated, and a selection of nine distributions were found to be in agreement with the Si-29 NMR spectrum of the LTA sample. From the nine subsequent periodic density functional theory calculations, one of the models shows a good agreement with the INS spectrum. The suggested distribution shows Al atoms to be homogeneously distributed in the framework and protons distributed relatively far from each other. A CIF file containing the LTA-5 distribution of Al and H matching the experiments is given as the result.