scholarly journals Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

2016 ◽  
Vol 4 (2) ◽  
pp. 529-536 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
David Fairen-Jimenez ◽  
Randall Q. Snurr
Keyword(s):  
Metal Organic Frameworks ◽  
Large Database ◽  
Industrial Chemicals ◽  
Toxic Industrial Chemicals ◽  
Hydrophobic Materials ◽  
Henry's Constants ◽  
Metal Organic ◽  
Different Levels ◽  
Computational Strategy

A novel and quick computational strategy is developed based on water Henry's constants to distinguish different levels of hydrophobicity among metal–organic frameworks. The technique is applied to a large database of MOFs to identify hydrophobic materials.

Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents

2017 ◽  
Vol 46 (11) ◽  
pp. 3357-3385 ◽  
Author(s):  
N. Scott Bobbitt ◽  
Matthew L. Mendonca ◽  
Ashlee J. Howarth ◽  
Timur Islamoglu ◽  
Joseph T. Hupp ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Chemical Warfare Agents ◽  
Chemical Warfare ◽  
Industrial Chemicals ◽  
Toxic Industrial Chemicals ◽  
Toxic Gases ◽  
Warfare Agents ◽  
Metal Organic

Toxic gases can be captured or degraded by metal–organic frameworks.

scholarly journals H2S Stability of Metal-Organic Frameworks: A Computational Assessment

2020 ◽  
Author(s):  
Pengbo Lyu ◽  
Guillaume Maurin
Keyword(s):  
Degradation Mechanism ◽  
Metal Organic Frameworks ◽  
Structure Stability ◽  
First Principle ◽  
First Principle Calculations ◽  
Several Variables ◽  
Stability Ranking ◽  
Metal Organic ◽  
Degradation Reaction ◽  
Computational Strategy

<p>The H<sub>2</sub>S stability of a range of MOFs was systematically assessed by first-principle calculations. The most likely degradation mechanism was first determined and we identified the rate constant of the degradation reaction as a reliable descriptor for characterizing the H<sub>2</sub>S stability of MOFs. A qualitative H<sub>2</sub>S stability ranking was thus established for the list of investigated materials. Elemental structure-stability relationships were further envisaged considering several variables including the nature of the linkers and their grafted functional groups, the pore size, the nature of metal sites and the presence/nature of coordinatively unsaturated sites. This knowledge enabled the anticipation of the H<sub>2</sub>S stability of one prototypical MOF, e.g. MIL-91(Ti), which has been previously proposed as a good candidate for CO<sub>2</sub> capture. This computational strategy enables an accurate and easy handling assessment of the H<sub>2</sub>S stability of MOFs and offers a solid alternative to experimental characterizations that require the manipulation of a highly toxic and corrosive molecule. </p>

scholarly journals H2S Stability of Metal-Organic Frameworks: A Computational Assessment

2020 ◽  
Author(s):  
Pengbo Lyu ◽  
Guillaume Maurin
Keyword(s):  
Degradation Mechanism ◽  
Metal Organic Frameworks ◽  
Structure Stability ◽  
First Principle ◽  
First Principle Calculations ◽  
Several Variables ◽  
Stability Ranking ◽  
Metal Organic ◽  
Degradation Reaction ◽  
Computational Strategy

<p>The H<sub>2</sub>S stability of a range of MOFs was systematically assessed by first-principle calculations. The most likely degradation mechanism was first determined and we identified the rate constant of the degradation reaction as a reliable descriptor for characterizing the H<sub>2</sub>S stability of MOFs. A qualitative H<sub>2</sub>S stability ranking was thus established for the list of investigated materials. Elemental structure-stability relationships were further envisaged considering several variables including the nature of the linkers and their grafted functional groups, the pore size, the nature of metal sites and the presence/nature of coordinatively unsaturated sites. This knowledge enabled the anticipation of the H<sub>2</sub>S stability of one prototypical MOF, e.g. MIL-91(Ti), which has been previously proposed as a good candidate for CO<sub>2</sub> capture. This computational strategy enables an accurate and easy handling assessment of the H<sub>2</sub>S stability of MOFs and offers a solid alternative to experimental characterizations that require the manipulation of a highly toxic and corrosive molecule. </p>

scholarly journals Metal-Organic Framework Stationary Phases for One- and Two-Dimensional Micro-Gas Chromatographic Separations of Light Alkanes and Polar Toxic Industrial Chemicals

2020 ◽  
Vol 58 (5) ◽  
pp. 389-400
Author(s):  
Douglas H Read ◽  
Colin H Sillerud ◽  
Joshua J Whiting ◽  
Komandoor E Achyuthan
Keyword(s):  
Natural Gas ◽  
Stationary Phase ◽  
Stationary Phases ◽  
Layer By Layer ◽  
Gravimetric Analysis ◽  
Two Dimensional ◽  
Industrial Chemicals ◽  
Retention Factors ◽  
Toxic Industrial Chemicals ◽  
Metal Organic

Abstract Despite promising advances with metal-organic frameworks (MOFs) as stationary phases for chromatography, the application of MOFs for one- and two-dimensional micro-gas chromatography (μGC and μGC × μGC) applications has yet to be shown. We demonstrate for the first time, μGC columns coated with two different MOFs, HKUST-1 and ZIF-8, for the rapid separation of high volatility light alkane hydrocarbons (natural gas) and determined the partition coefficients for toxic industrial chemicals, using μGC and μGC × μGC systems. Complete separation of natural gas components, methane through pentane, was completed within 1 min, with sufficient resolution to discriminate n-butane from i-butane. Layer-by-layer controlled deposition cycles of the MOFs were accomplished to establish the optimal film thickness, which was validated using GC (sorption thermodynamics), quartz-crystal microbalance gravimetric analysis and scanning electron microscopy. Complete surface coverage was not observed until after ~17 deposition cycles. Propane retention factors with HKUST-1-coated μGC and a state-of-the-art polar, porous-layer open-tubular (PLOT) stationary phase were approximately the same at ~7.5. However, with polar methanol, retention factors with these two stationary phases were 748 and 59, respectively, yielding methanol-to-propane selectivity factors of ~100 and ~8, respectively, a 13-fold increase in polarity with HKUST-1. These studies advance the applications of MOFs as μGC stationary phase.

Metal-Organic Frameworks

2021 ◽  
Author(s):  
Lars Öhrström ◽  
Francoise M. Amombo Noa
Keyword(s):  
Metal Organic Frameworks ◽  
Metal Organic

Substrate templated synthesis of single-phase and uniform Zr-porphyrin-based metal–organic frameworks

2020 ◽  
Vol 7 (1) ◽  
pp. 221-231
Author(s):  
Seong Won Hong ◽  
Ju Won Paik ◽  
Dongju Seo ◽  
Jae-Min Oh ◽  
Young Kyu Jeong ◽  
...  
Keyword(s):  
Chemical Bath Deposition ◽  
Single Phase ◽  
Metal Organic Frameworks ◽  
Templated Synthesis ◽  
Pore Structures ◽  
Phase Pure ◽  
Metal Organic ◽  
Cbd Method

We successfully demonstrate that the chemical bath deposition (CBD) method is a versatile method for synthesizing phase-pure and uniform MOFs by controlling their nucleation stages and pore structures.

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