Zalfa NOUR ModÃ©lisation de l'adsorption des molÃ©cules Ã fort ...

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Tableau A- 3. Paramètres géométriques (Å et °) des clusters Y42TNa avant et après adsorption de CO, optimisées avec la fonctionnelle B3LYP et la base BS1. Na est en siteII et Na’ est en site III or III’.StructureSans CONaSII..CO..NaSIII@Y42TNa NaSII..CO..NaSIII’@Y42TNa NaSII..CO@Y42TNa NaSII..OC@Y42TNa NaSII..OC..NaSIII@Y42TNaAvec CO ∆ Avec CO ∆ Avec CO ∆ Avec CO ∆ Avec CO ∆Na-O1 2.649 2.816 -0.167 2.655 -0.006 2.697 -0.048 2.681 0.032 2.800 -0.151Na-O2 2.284 2.285 -0.001 2.283 0.001 2.306 -0.022 2.299 0.015 2.281 0.003Na-O3 3.257 3.182 0.075 3.240 0.017 3.244 0.013 3.249 -0.008 3.199 0.058Na-O4 2.299 2.264 0.035 2.311 -0.012 2.307 -0.008 2.309 0.01 2.260 0.039Na-O5 2.884 2.842 0.042 2.906 -0.022 2.886 -0.002 2.891 0.007 2.832 0.052Na-O6 2.381 2.362 0.019 2.408 -0.027 2.406 -0.025 2.400 0.019 2.342 0.039O1-O5 4.789 4.846 -0.057 4.797 -0.008 4.820 -0.031 4.814 0.025 4.836 -0.047O2-O4 3.805 3.826 -0.021 3.808 -0.003 3.812 -0.007 3.806 0.001 3.819 -0.014O8-O9 3.808 3.500 0.308 3.805 0.003 3.798 0.01 3.802 -0.006 3.522 0.286Si-O6-Si 151.6 146.3 5.3 151.2 0.4 151.1 0.5 151.1 -0.5 146.6 5C=O 1.1388 1.1399 1.1342 1.1395 1.1341Na-C 2.781 2.858 2.703 2.565 2.666O-Na’ 2.536 2.535 5.584 3.032Na-Na’ 5.520 5.242 0.278 5.443 0.077 5.475 0.045 5.479 5.248 0.272Na-C-O-Na’ 6.5 -5.5 125.2 119.2 8.9O7-Al-O8-Na’1.3 -40.8 -1.5 2.6 2.5 -40.9df6T-Na 0.05 0.08 0.12 0.01a ∆ : représente le changement des paramètres géométriques après addition de CO, ∆ = (structure avec CO – structure sans CO)b d f6T-Na: représente la distance entre le cation de sodium en site II et le plan formé par les trois oxygènes (O2, O4, O6) qui pointent vers l’interieur de la fenêtre 6T192
Références Bibliographiques1. Berthomieu, D.; Delahay, G., Recent advances in CuI/IIY: experiments and modeling.Catal. Rev. - Sci. Eng. 2006, 48, (3), 269-313.2. Berthomieu, D.; Krishnamurty, S., Characterization of Structure and Reactivity ofTransition Metal Ions in Zeolites Using Static and Molecular Dynamics DFT Calculations. InQuantum Chemical Calculations of Surfaces and Interfaces of Materials Ugliengo, V. A. B.a. P., Ed. Stevenson Ranch, CA 91381, USA, 2009; pp 107-132.3. Plant, D. F.; Maurin, G.; Deroche, I.; Llewellyn, P. L., Investigation of CO2adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamicssimulations based on a new derived Na+-CO2 force field. Microporous Mesoporous Mater.2007, 99, (1-2), 70-78.4. Borovkov, V. Y.; Jiang, M.; Fu, Y., Investigation of Copper Carbonyl Species Formedupon CO Adsorption on Copper-Exchanged Zeolites by Diffuse Reflectance FTIR. J. Phys.Chem. B 1999, 103, (24), 5010-5019.5. Borovkov, V. Y.; Karge, H. G., Use of combination modes and overtones of metalcarbonyls for the IR study of cation states in zeolites: copper(I) carbonyls in reduced CuNaYzeolites. J. Chem. Soc., Faraday Trans. 1995, 91, (13), 2035-9.6. Cairon, O.; Loustaunau, A., Adsorption of CO on NaY Faujasite: A Revisited FT-IRStudy. J. Phys. Chem. C 2008, 112, (47), 18493-18501.7. Datka, J.; Kozyra, P., TPD-IR studies of CO desorption from zeolites CuY and CuX.J. Mol. Struct. 2005, 744-747, 991-996.8. Huber, S.; Knozinger, H., Adsorption of CO on sodium containing X- and Y-zeolitesand determination of the aluminum distribution. Appl. Catal., A 1999, 181, (2), 239-244.9. Martra, G.; Ocule, R.; Marchese, L.; Centi, G.; Coluccia, S., Alkali and alkaline-earthexchanged faujasites: strength of Lewis base and acid centres and cation site occupancy inNa- and BaY and Na- and BaX zeolites. Catal. Today 2002, 73, (1-2), 83-93.10. Montanari, T.; Kozyra, P.; Salla, I.; Datka, J.; Salagre, P.; Busca, G., Properties ofsodium ions in zeolite materials: FT-IR study of the low temperature adsorption of carbonmonoxide. J. Mater. Chem. 2006, 16, (10), 995-1000.11. Rakic, V. M.; Hercigonja, R. V.; Dondur, V. T., CO interaction with zeolites studiedby TPD and FTIR: transition-metal ion-exchanged FAU-type zeolites. MicroporousMesoporous Mater. 1999, 27, (1), 27-39.12. Rejmak, P.; Sierka, M.; Sauer, J., Theoretical studies of Cu(i) sites in faujasite andtheir interaction with carbon monoxide. Phys. Chem. Chem. Phys. 2007, 9, (40), 5446-5456.13. Tsyganenko, A. A.; Escalona Platero, E.; Otero Arean, C.; Garrone, E.; Zecchina, A.,Variable-temperature IR spectroscopic studies of CO adsorbed on Na-ZSM-5 and Na-Yzeolites. Catal. Lett. 1999, 61, (3,4), 187-192.14. Turnes Palomino, G.; Bordiga, S.; Zecchina, A.; Marra, G. L.; Lamberti, C., XRD,XAS, and IR Characterization of Copper-Exchanged Y Zeolite. J. Phys. Chem. B 2000, 104,(36), 8641-8651.15. Nour, Z.; Petitjean, H.; Berthomieu, D., Cooperative Cation Migrations upon COAddition in CuI- and Alkali-Exchanged Faujasite: A DFT Study. J. Phys. Chem. C FIELDFull Journal Title:Journal of Physical Chemistry C 114, (41), 17802-17811.16. Jardillier, N.; Villagomez Enrique, A.; Delahay, G.; Coq, B.; Berthomieu, D., ProbingCu(I)-exchanged zeolite with CO: DFT modeling and experiment. J Phys Chem B 2006, 110,(33), 16413-21.17. Bulanek, R.; Voleska, I.; Ivanova, E.; Hadjiivanov, K.; Nachtigall, P., Localizationand Coordination of Mg2+ Cations in Ferrierite: Combined FTIR Spectroscopic and193
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Je présente aussi ma reconnaissanc
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Cas de la NaY :....................
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INTRODUCTION GENERALELa nanotechnol
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INTRODUCTION GENERALEdifférents mo
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INTRODUCTION GENERALEcours de cette
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CHAPITRE 1. LES ZEOLITHES : PRESENT
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25. Maurin, G.; Plant, D. F.; Henn,
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and Catalysis 1994, 84, (ZEOLITES A
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III.2.4 Implémentation d’une sim
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CHAPITRE 2. NOTIONS FONDAMENTALES S
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Références bibliographiques1. Pau
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39. Jeffroy, M. Simulation Molécul
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Références Bibliographiques1. Cra
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CHAPITRE 4. ETUDE BIBLIOGRAPHIQUE D
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VI. ANNEXES .......................
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CHAPITRE 5. MODELISATION DFT DE L
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