Predicting locations of non-framework species in zeolite materials

Guliants, Vadim V.; Mullhaupt, J. T.; Newsam, J. M.; Gorman, A. M.; Freeman, C. M.

doi:10.1016/s0920-5861(98)00500-8

Cited by 19 publications

(13 citation statements)

References 24 publications

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“…This was also shown by a molecular modeling study of the coordination of Cu II in mordenite. [132] As a consequence of the weak coordination, the obtained ligand field is not strong enough to explain the observed spectroscopic features of Cu II Ϫmordenite (the CASPT2 excitation energies remain below 10000 cm Ϫ1 ). Therefore, the eight-membered ring sites in mordenite will be excluded from the following considerations.…”

Section: Ab Initio Studies Of the Siting Of Cu II In Mordenitementioning

confidence: 92%

The Coordination of CuII in Zeolites − Structure and Spectroscopic Properties

Delabie

Pierloot

Groothaert

et al. 2002

Eur. J. Inorg. Chem.

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Keywords: Zeolites / Copper / Ab initio calculations / Density functional calculations / ESR spectroscopy / UV/Vis spectroscopy / Heterogeneous catalysis Zeolites loaded with transition metal ions are promising heterogeneous catalysts. Knowledge about the location and structure of the metal centers is of paramount importance for the understanding of the catalytic potential of these materials. In this work, the spectroscopic studies of the coordination of Cu II in zeolite A, ZK4, X, Y and mordenite are reviewed. Experimentally, diffuse reflectance spectroscopy [a] teaches general chemistry and computational chemistry. Her main research interest is the application of ab initio methods for the study of spectroscopic and magnetic properties of systems containing transition metals. Marijke H. Groothaert (left center) was born in Neerpelt, Belgium in 1975. In 1998 she received her M. S. degree from the . Since 1998 she is a PhD student at the Center for Surface Chemistry and Catalysis under the supervision of Professor Robert A. Schoonheydt. Her research is concentrated on the coordination of transition metal ions in zeolites and combines spectroscopic techniques with computational methods. Robert A. Schoonheydt (left bottom) received his M. S. degree in 1966 and . Hab. in Leuven, where he teaches quantum chemistry, computational chemistry, and inorganic chemistry. His main research interests are in the application of computational methods in different areas of chemistry.MICROREVIEWS: This feature introduces the readers to the authors' research through a concise overview of the selected topic. Reference to important work from others in the field is included. 515(DRS) and electron spin resonance (ESR) spectroscopy have been applied to study the coordination of Cu II in zeolites. Ab initio calculations on model clusters, representing the Cu II sites in zeolites, are used for the interpretation of the experimental data. The combination of experimental spectroscopic information with theoretical results leads to a new and profound insight into the Cu II −zeolite interaction.

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Section: Ab Initio Studies Of the Siting Of Cu II In Mordenitementioning

confidence: 92%

The Coordination of CuII in Zeolites − Structure and Spectroscopic Properties

Delabie

Pierloot

Groothaert

et al. 2002

Eur. J. Inorg. Chem.

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“…To investigate the cell expansion after formation of each hydrocarbon in the unit cell, a docking procedure which includes combination of Monte Carlo and energy minimization was applied to fit each hydrocarbon molecule into the cage and then calculate the geometry of structure [16][17][18][19][20][21][22]. The structures were optimized at constant pressure in a fully relaxed unit cell to obtain the new unit cell dimensions.…”

Section: Molecular Mechanics Calculationsmentioning

confidence: 99%

Unit cell expansion upon coke formation in a SAPO-34 catalyst: A combined experimental and computational study

Zokaie

Wragg

Grønvold³

et al. 2013

Microporous and Mesoporous Materials

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“…15,[18][19][20][21] Theoretical models 10,[22][23][24][25][26][27] and computational approaches have also been used to predict cation location in this material 13,[28][29][30][31] as well as in other zeolites. [48][49][50] The cation distribution is usually described as follows (see Figure 1). Na + can occupy sites I, located in the hexagonal prisms which connect sodalite cages.…”

Section: Introductionmentioning

confidence: 99%

Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study

et al. 2003

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A Monte Carlo replica exchange (MCRE) algorithm was used to compute the sodium cation distribution in bare faujasite zeolite with a number of cations per unit cell ranging from zero (Si:Al → ∞) to 96 (Si:Al = 1). Eight independent realizations of the system were simulated simultaneously, in the temperature range 300-2325 K. The resulting distributions at room temperature were found to be in very good agreement with both available experiments and the analytical quasi-chemical model of Mortier and co-workers. A single canonical simulation at room temperature using site-to-site hopping yields identical results. The main advantage of the MCRE method is that no assumption is needed on the actual cation adsorption sites. One could thus, in principle, predict cation locations and distributions in a nanoporous solid for which the precise location of extraframework cations is not known.

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Predicting locations of non-framework species in zeolite materials

Cited by 19 publications

References 24 publications

The Coordination of CuII in Zeolites − Structure and Spectroscopic Properties

The Coordination of CuII in Zeolites − Structure and Spectroscopic Properties

Unit cell expansion upon coke formation in a SAPO-34 catalyst: A combined experimental and computational study

Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study

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