Adsorption of NO in Li-exchanged zeolite A. A density functional theory study
2010 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 490, no 4-6, 205-209 p.Article in journal (Refereed) Published
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 N-14 and Li-7 are in the range of experimental values observed for those types of complexes.
Place, publisher, year, edition, pages
Elsevier Science B.V., Amsterdam. , 2010. Vol. 490, no 4-6, 205-209 p.
National CategoryEngineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-55531DOI: 10.1016/j.cplett.2010.03.055ISI: 000276822100019OAI: oai:DiVA.org:liu-55531DiVA: diva2:316220