Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework
Publications associées (35)
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This study was conducted to synthesize thermally-robust metal-org. frameworks with high internal surface areas and a high concn. of open metal coordination sites for hydrogen storage. A no. of strategies were used for generating open metal coordination sit ...
Materials exhibiting reversible hydrogen adsorption with high gravimetric and volumetric capacities are sought for use in on-board storage systems of hydrogen fuel cell-powered vehicles. Microporous metal-org. frameworks with high internal surface areas ha ...
Copper and silver cation-exchanged zeolite SSZ-13 present an interesting opportunity to study the mechanism of interaction of adsorbate gases, primarily hydrogen (H2), with the ion-exchange sites in zeolites as there is only one type of cation site, in con ...
We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO 2 within two distinct metal-organic frameworks (MOFs): Mg-MOF74 and Ca-BTT. For both classes of MOF ...
Using density functional theory with a van der Waals-corrected functional, we elucidate how CO 2 binds to a novel "BTT-type" metal-organic framework (MOF) featuring open metal centers. We show that CO 2 binds most favorably to open metal cation sites, but ...
2012
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The solvent-induced structural rearrangement of synthetic supramolecular structures typically requires a pronounced change in solvent polarity. We describe a ruthenium-based coordination cage, whose geometry and topology can be altered dramatically by usin ...
2012
Using high-throughput instrumentation to screen conditions, the reaction between FeCl2 and H3BTT·2HCl (BTT3- = 1,3,5-benzenetristetrazolate) in a mixt. of DMF and DMSO gave Fe3[(Fe4Cl)3(BTT)8]2·22DMF·32DMSO·11H2O. This compd. adopts a porous three-dimensio ...
2010
Molecular self-assembly at metal surfaces has been recognized as an efficient strategy to create supramolecular nanoarchitectures with promising functionalities. The focus of this thesis lies on the strong electron accepting molecule 7,7,8,8-tetracyanoquin ...
EPFL2010
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We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay ...
2009
The syntheses, crystal structures, and adsorption/desorption properties of two novel chiral three-dimensional cyano-bridged bimetallic assemblies, {[Cu(1R,2Rchxn)2]2[Ru(CN)6]·6H2O}∞ (1) and {[Cu(1R,2Rchxn)2]12[Ru(CN)6]6·26H2O}∞ (2) (where 1R,2Rchxn = trans ...
