Next Article in Journal
Special Issue on Recent Advances in Coupled Cluster Theory
Next Article in Special Issue
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study
Previous Article in Journal / Special Issue
Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Int. J. Mol. Sci. 2002, 3(4), 435-444; doi:10.3390/i3040435
Article

Nature of Copper Active Sites in CuZSM-5: Theory and Experiment

1,* , 2, 2 and 2
Received: 11 October 2001; Accepted: 31 January 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
Download PDF [63 KB, uploaded 19 June 2014]
Abstract: We report here a concise resume reporting the way of constructing the model of an active site composed of transition metal cation exchanged in zeolites. The main goal was to devise the model of CuZSM-5 capable of describing geometrical and electronic properties of metal sites and adsorption complexes with small molecules. The models were built up starting from simple ring structures encountered in ZSM-5 framework to fused rings’ model selected as the representative of α position for hosting the exchanged cation. Geometrical and electronic properties of the basal model, composed of the extended framework cluster with Cu+ or Cu2+ cation, and adsorption complexes with diatomic molecules were extracted from DFT calculations. The stress was put here on direct confirmation of structural changes on copper reduction/oxidation and adsorption. Electron donor/acceptor properties of the sites combined with electronic properties of adsorbed molecules led to the proposal for the mechanism of NO activation by Cu+ZSM-5: transfer of electrons from copper d orbitals to antibonding states of NO should cause large weakening of the bond, which was evidenced also by IR measurements.
Keywords: CuZSM-5; deNOx; active sites; molecular modeling; density functional theory CuZSM-5; deNOx; active sites; molecular modeling; density functional theory
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Broclawik, E.; Datka, J.; Gil, B.; Kozyra, P. Nature of Copper Active Sites in CuZSM-5: Theory and Experiment. Int. J. Mol. Sci. 2002, 3, 435-444.

AMA Style

Broclawik E, Datka J, Gil B, Kozyra P. Nature of Copper Active Sites in CuZSM-5: Theory and Experiment. International Journal of Molecular Sciences. 2002; 3(4):435-444.

Chicago/Turabian Style

Broclawik, Ewa; Datka, Jerzy; Gil, Barbara; Kozyra, Pawel. 2002. "Nature of Copper Active Sites in CuZSM-5: Theory and Experiment." Int. J. Mol. Sci. 3, no. 4: 435-444.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert