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

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 ²⁹Si 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.