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

作者：Danilczuk Marek^*; Lund Anders

来源：Chemical Physics Letters, 2010, 490(4-6): 205-209.

DOI：10.1016/j.cplett.2010.03.055

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 (14)N and (7)Li are in the range of experimental values observed for those types of complexes.

• 出版日期2010-4-26