Publications associées à Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations

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Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Berend Smit

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...

American Chemical Society2015

Metal-organic frameworks for on-board storage of hydrogen and natural gas

Wendy Lee Queen, Miguel Gonzalez

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 ...

American Chemical Society2015

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

Berend Smit, Efrem Daniel Braun, Sondre Kvalvag Schnell

Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal-organic frameworks (IRMOFs) exhibit true vapor-liquid phase equilibria where the effective critical point may be reduced by tuning ...

Wiley-Blackwell2015

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Berend Smit, Sondre Kvalvag Schnell

Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The press ...

Royal Soc Chemistry2015

Characterization of high-spin metal-carbonyls in metal-organic frameworks with exposed cation sites

Wendy Lee Queen

The metal-org. frameworks M2(dobdc) (dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate, MOF-74, CPO-27) (M = Mg, Mn, Fe, Co, Ni, Zn) have shown considerable promise for a no. of gas storage and sepn. applications. These have included CO2/N2, CO2/H2, O2/N2, an ...

American Chemical Society2014

Ensemble Effect Evidenced by CO Adsorption on the 3-Fold PdGa Surfaces

Harald Brune, Roland Widmer, Daniele Passerone, Jan Prinz

The atomic structure and composition of a catalyst's surface have a major influence on its performance regarding activity and selectivity. In this respect, intermetallic compounds are promising future catalyst materials, as their surfaces exhibit small and ...

Amer Chemical Soc2014

Gas separations in metal-organic frameworks

Wendy Lee Queen

Owing to their high surface areas, tunable pore dimensions, and adjustable surface functionality, metal-org. frameworks (MOFs) can offer advantages for a variety of gas storage and gas sepn. applications. In an effort to help curb greenhouse gas emissions ...

American Chemical Society2014

Metal-organic frameworks for on-board storage of hydrogen and natural gas

Wendy Lee Queen, Miguel Gonzalez

American Chemical Society2014

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations

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Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Metal-organic frameworks for on-board storage of hydrogen and natural gas

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Characterization of high-spin metal-carbonyls in metal-organic frameworks with exposed cation sites

Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

Ensemble Effect Evidenced by CO Adsorption on the 3-Fold PdGa Surfaces

Gas separations in metal-organic frameworks

Metal-organic frameworks for on-board storage of hydrogen and natural gas

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

Characterization of high-spin metal-carbonyls in metal-organic frameworks with exposed cation sites

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Ensemble Effect Evidenced by CO Adsorption on the 3-Fold PdGa Surfaces

Gas separations in metal-organic frameworks

Metal-organic frameworks for on-board storage of hydrogen and natural gas

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Metal-organic frameworks for on-board storage of hydrogen and natural gas

Water Adsorption in Porous Metal-Organic Frameworks and Related Materials