Publication

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Publications associées (34)

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

Berend Smit, Kyriakos Stylianou, Andrzej Gladysiak, Matthew David Witman

We present the in silico design of a MOF-74 analogue, hereon known as M-2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M-2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphati ...

American Chemical Society2017

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Peter George Boyd, Matthew David Witman, Sudabeh Jawahery

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

American Chemical Society2017

Hydrogen Storage in the Expanded Pore Metal-Organic Frameworks M-2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

Wendy Lee Queen, Miguel Gonzalez

The hydrogen storage properties of a new family of isostructural metal organic frameworks are reported. The frameworks M-2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn; dobpdc(4-) = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are analogous to the widely studied M-2(do ...

Amer Chemical Soc2016

A chromium(II)-based metal-organic framework Cr-3(Cr4Cl)(3)(BTT)(8) (Cr-BTT; BTT3 = 1,3,5-benzenetristetrazolate), featuring coordinatively unsaturated, redox-active Cr2+ cation sites, was synthesized and investigated for potential applications in H-2 ...

Wiley-V C H Verlag Gmbh2016

Stabilization of volatile Ti(BH4)(3) by nano-confinement in a metal-organic framework

Elsa Callini

Liquid complex hydrides are a new class of hydrogen storage materials with several advantages over solid hydrides, e.g. they are flexible in shape, they are a flowing fluid and their convective properties facilitate heat transport. The physical and chemica ...

Royal Soc Chemistry2016

Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Wendy Lee Queen, Peng Bai

Metal-organic frameworks (MOFs) are versatile nanoporous materials that have gained significant interest as low heat capacity, high selectivity sorbents for CO2 capture applications. Large-scale atomistic simulations for identifying high-performance MOFs a ...

Amer Chemical Soc2015

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

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Reactions between gas molecules, e.g. H-2 and CO2 and solids take place at the surface. The electronic states and the local geometry of the atomic arrangement determine the energy of the adsorbate, i.e. the initial molecule and the transition state. Here w ...

Schweizerische Chemische Gesellschaft2015

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

Gas separations in metal-organic frameworks

Wendy Lee Queen, Miguel Gonzalez

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 Society2015

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