Adsorption of NO in Li-exchanged zeolite A. A density functional theory study

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.

Graphical abstractDensity functional theory (DFT) calculations were applied for the modeling of the adsorption sites of nitric oxide in Li+ exchanged zeolite A, previously studied experimentally. The obtained results showed that the geometry of the formed [Li-NO]+ complex depended on the coordination of the exchangeable cation by the oxygen atoms of the zeolite framework. The [Li-NO]+ complex at the hexagonal window has a bent structure similar to that experimentally observed for [Na-NO]+. Calculated magnetic parameters are in the range of experimental values observed for those types of complexes.Download high-res image (130KB)Download full-size image