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Issue 9, 2009
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Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

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Abstract

The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The reliability of both DFT methods and cluster models when describing the Cu+ interaction with NO molecules was examined. The relative stabilities of mononitrosyl complexes on various Cu+ sites in Cu-FER are governed by the deformation energy of the particular site. Three types of dinitrosyl complexes with different coordination on the Cu+ cation were identified: (i) four-fold tetrahedral, (ii) four-fold square-planar and (iii) three-fold trigonal-planar complexes. The most stable dinitrosyl complex, formed when the two NO molecules interact with Cu+via the N atom, has a tetrahedral coordination on Cu+. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction viaO 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.

Graphical abstract: Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

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Article information


Submitted
15 Oct 2008
Accepted
28 Nov 2008
First published
19 Jan 2009

Phys. Chem. Chem. Phys., 2009,11, 1447-1458
Article type
Paper

Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

A. Pulido and P. Nachtigall, Phys. Chem. Chem. Phys., 2009, 11, 1447
DOI: 10.1039/B818116K

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