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

Inelastic neutron
scattering (INS) has been employed to determine
the location of aluminum and Brønsted acid sites in an LTA-5
sample (Si/Al = 5) with few defects of connectivity. A large number
of Al and Brønsted 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.