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Computation Investigation of CO Adsorption Complexes. J. Phys. Chem. C 2009, 113, (25),11066-11076.18. Garrone, E.; Bulanek, R.; Frolich, K.; Otero Arean, C.; Rodriguez Delgado, M.;Turnes Palomino, G.; Nachtigallova, D.; Nachtigall, P., Single and Dual Cation Sites inZeolites: Theoretical Calculations and FTIR Spectroscopic Studies on CO Adsorption on K-FER. J. Phys. Chem. B 2006, 110, (45), 22542-22550.19. Nachtigall, P.; Rodriguez Delgado, M.; Frolich, K.; Bulanek, R.; Turnes Palomino, G.;Lopez Bauca, C.; Otero Arean, C., Periodic density functional and FTIR spectroscopic studieson CO adsorption on the zeolite Na-FER. Microporous Mesoporous Mater. 2007, 106, (1-3),162-173.20. Otero Arean, C.; Delgado, M. R.; Frolich, K.; Bulanek, R.; Pulido, A.; Bibiloni, G. F.;Nachtigall, P., Computational and Fourier transform infrared spectroscopic studies on carbonmonoxide adsorption on the zeolites Na-ZSM-5 and K-ZSM-5: evidence of dual-cation sites.J. Phys. Chem. C 2008, 112, (12), 4658-4666.21. Otero Arean, C.; Rodriguez Delgado, M.; Lopez Bauca, C.; Vrbka, L.; Nachtigall, P.,Carbon monoxide adsorption on low-silica zeolites: from single to dual and to multiple cationsites. Phys Chem Chem Phys 2007, 9, (33), 4657-61.22. Pulido, A.; Nachtigall, P.; Rodriguez Delgado, M.; Otero Arean, C., Computationaland variable-temperature infrared spectroscopic studies on carbon monoxide adsorption onzeolite Ca-A. ChemPhysChem 2009, 10, (7), 1058-1065.23. Fowkes, A. J.; Ibberson, R. M.; Rosseinsky, M. J., Structural Characterization of theRedox Behavior in Copper-Exchanged Sodium Zeolite Y by High-Resolution PowderNeutron Diffraction. Chem. Mater. 2002, 14, (2), 590-602.24. Mortier, W. J.; Van den Bossche, E.; Uytterhoeven, J. B., Influence of the temperatureand water adsorption on the cation location in Na-Y zeolites. Zeolites FIELD Full JournalTitle:Zeolites 1984, 4, (1), 41-4.25. Verhulst, H. A. M.; Welters, W. J. J.; Vorbeck, G.; Vandeven, L. J. M.; Debeer, V. H.J.; Vansanten, R. A.; Dehaan, J. W., New Assignment of the Signals in Na-23 Dor Nmr toSodium Sites in Dehydrated Nay Zeolite. J. Phys. Chem. 1994, 98, (28), 7056-7062.26. Abrioux, C.; Coasne, B.; Maurin, G.; Henn, F.; Boutin, A.; Di Lella, A.; Nieto-Draghi,C.; Fuchs, A. H., A molecular simulation study of the distribution of cation in zeolites.Adsorption FIELD Full Journal Title:Adsorption 2008, 14, (4/5), 743-754.27. Abrioux, C.; Coasne, B.; Maurin, G.; Henn, F.; Jeffroy, M.; Boutin, A., CationBehavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo andMolecular Dynamics Simulations. J. Phys. Chem. C FIELD Full Journal Title:Journal ofPhysical Chemistry C 2009, 113, (24), 10696-10705.28. Maurin, G.; Plant, D. F.; Henn, F.; Bell, R. G., Cation Migration upon Adsorption ofMethanol in NaY and NaX Faujasite Systems: A Molecular Dynamics Approach. J. Phys.Chem. B 2006, 110, (37), 18447-18454.29. Calero, S.; Dubbeldam, D.; Krishna, R.; Smit, B.; Vlugt, T. J. H.; Denayer, J. F. M.;Martens, J. A.; Maesen, T. L. M., Understanding the Role of Sodium during Adsorption: AForce Field for Alkanes in Sodium-Exchanged Faujasites. J. Am. Chem. Soc. 2004, 126, (36),11377-11386.30. Hunger, M.; Schenk, U.; Buchholz, A., Mobility of cations and guest compounds incesium-exchanged and impregnated zeolites Y and X investigated by high-temperature MASNMR spectroscopy. J. Phys. Chem. B 2000, 104, (51), 12230-12236.31. Berthomieu, D.; Jardillier, N.; Delahay, G.; Coq, B.; Goursot, A., Experimental andtheoretical approaches to the study of TMI-zeolite (TM=Fe, Co, Cu). Catal. Today 2005, 110,(3-4), 294-302.194
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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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CHAPITRE 5. MODELISATION DFT DE L
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