Publication at Faculty of Science, Central Library of Charles University |
2009
Abstract
The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu(+) and interaction via O atoms, is only about 10 kJ mol(-1) less stable than the N-down dinitrosyl complex.
This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites.