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

Brocławik, Ewa; Dátka, Jerzy; Gil, Barbara; Kozyra, Paweł

doi:10.3390/i3040435

Cited by 19 publications

(19 citation statements)

References 27 publications

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“…Our group combined IR experiment with cluster DFT cluster modeling to shed some light on charge transfer processes and the origin of donation/back-donation abilities of the sites and their influence on the activation of adsorbed molecules [10][11][12]. Nevertheless, clear distinction between donation and backdonation processes, straightforward for simplified, fully symmetric models, was not affordable with the use of standard population analyses for more realistic cluster models incorporating part of the framework.…”

Section: Introductionmentioning

confidence: 99%

From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling

et al. 2008

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Cu(I) and Ag(I) sites in ZSM-5 and their interaction with adsorbed benzene are studied by DFT cluster modeling aided with NOCV analysis of charge transfer processes. The interplay between donation and back donation from the cation to the ad-molecule, reinforced by the framework environment correlates with benzene activation shown also by the red shift in calculated and measured IR frequencies. Copper sites have better activation ability due to its stronger interaction with the framework, serving as electron reservoir, and better match between d orbitals and p orbitals of benzene.

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Section: Introductionmentioning

confidence: 99%

From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling

et al. 2008

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“…1). Similar models have been used successfully in the literature to represent one of the possible sites for the metallic ion inside the ZSM5 framework [10,[12][13][14][15]17,18].…”

Section: Models and Computational Detailsmentioning

confidence: 95%

Density functional study of the interaction of Cu+ ion-exchanged zeolites with H2O and SO2 molecules

Sierraalta

Bermúdez

Rosa-Brussin

2005

Journal of Molecular Catalysis A: Chemical

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“…Although phosphonyl groups have a strong bond with Cu 2+ and copper complexes, the overload of copper cation occupies the inherent active sites and blocks the channel of the zeolite to some extent. (21) This would prevent DMMP molecules from entering and diffusing into the zeolite. Consequently, the redundant copper cation contributes less to the absorption of DMMP vapor.…”

Section: Adsorption Characterizationmentioning

confidence: 99%

Adsorption and Desorption Characteristics of Nanozeolites as Adsorbent for Dimethyl Methylphosphonate

2011

Sensors and Materials

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The selective adsorption of dimethyl methylphosphonate (DMMP) onto zeolites is described in this paper. Three types of zeolite, silicalite-1, ZSM (Zeolite Socony Mobil)-5, and Cu-ZSM-5, were synthesized and assembled onto the surface of a quartz crystal microbalance (QCM) covered with a Au film. The QCM was adopted as an effective tool to analyze the adsorption and desorption characteristics. The optimum desorption conditions were determined experimentally as a desorption temperature of 523 K and a desorption time of 30 min. Good repeatability could be obtained under these optimal desorption conditions. Adsorption capacity was determined by comparing the different zeolites as selective adsorbents for DMMP. Cu-ZSM-5 had the highest adsorption capacity and the best selectivity for the three zeolites. The effect of copper ions on the adsorption of DMMP was tested by synthesizing five Cu-ZSM-5 zeolites with different copper ion contents. Adsorption sensitivity increased in proportion to copper content before saturation. The sensitivity and detection limit of a QCM coated with Cu-ZSM-5 reached about 8.8 Hz/ppm and 0.3 ppm, respectively, confirming that Cu-ZSM-5 zeolite is a promising adsorbent for DMMP detection.

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

Abstract: of the bond, which was evidenced also by IR measurements.

Cited by 19 publications

References 27 publications

From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling

From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling

Density functional study of the interaction of Cu+ ion-exchanged zeolites with H2O and SO2 molecules

Adsorption and Desorption Characteristics of Nanozeolites as Adsorbent for Dimethyl Methylphosphonate

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