Abstract
Density functional theory (DFT) calculations were applied for the modeling of the adsorption sites of nitric oxide in Li + exchanged zeolite A previously studied experimentally. Two model clusters, a 6T six-membered ring, and a 3T fragment of an octagonal structure were examined. The obtained results showed that the geometry of the formed [Li–NO] + complex depended on the coordination of the exchangeable cation with the oxygen atoms of the zeolite framework. Calculated anisotropy of the g-factor and the magnetic parameters of 14N and 7Li are in the range of experimental values observed for those types of complexes.
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