Modifying the hydrophobic nature of MAF-6

Gutiérrez‐Sevillano, Juan José; Martín-Calvo, Ana; Dubbeldam, David; Calero, Sofı́a

doi:10.1016/j.seppur.2021.119422

Cited by 4 publications

(3 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has also been shown that the adsorption in MOFs is mainly dependent on the morphology and pore size, while modification of the chemical nature of the linker allows tuning the hydrophilicity of the material 15 . However, is some cases the transition from hydrophobic to hydrophilic character may be induced by the introduction of structural defects 16 – 19 , the addition of salts, or the co-adsorption of water and other polar molecules 20 .…”

Section: Introductionmentioning

confidence: 99%

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

et al. 2022

Self Cite

View full text Add to dashboard Cite

Structural defects in metal–organic frameworks can be exploited to tune material properties. In the case of UiO-66 material, they may change its nature from hydrophobic to hydrophilic and therefore affect the mechanism of adsorption of polar and non-polar molecules. In this work, we focused on understanding this mechanism during adsorption of molecules with different dipole moments, using the standard volumetric adsorption measurements, IR spectroscopy, DFT + D calculations, and Monte Carlo calculations. Average occupation profiles showed that polar and nonpolar molecules change their preferences for adsorption sites. Hence, defects in the structure can be used to tune the adsorption properties of the MOF as well as to control the position of the adsorbates within the micropores of UiO-66.

show abstract

Section: Introductionmentioning

confidence: 99%

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…The hydrocarbons were modeled with flexible united atoms with sorbate–sorbate interactions defined by the TraPPE-UA force field. , For framework atoms, the L-J parameters were taken from the universal force field (UFF) for transition metal atoms and DREIDING force field for other atoms, an approach that has been tested in previous studies. , Because the united atoms in each hydrocarbon are uncharged, sorbent–sorbate interactions were defined by van der Waals (vdW) interactions with the Lennard-Jones (L-J) form by using parameters from Lorentz–Berthelot mixing rules.…”

Section: Model and Methodsmentioning

confidence: 99%

High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons

Liu

Sholl

2021

J. Phys. Chem. C

View full text Add to dashboard Cite

Separation of light hydrocarbons is a challenging and energy-intensive industrial process. Adsorptive separations using metal–organic frameworks (MOFs) have drawn attention because they offer a potential route to higher energy efficiency for these separations. In this work, we performed high-throughput screening for the separations of C1–C3 light hydrocarbons based on adsorption in our previously reported anion-pillared MOF database. We explored the relationships of selectivity in the dilute limit with physical parameters including the largest cavity diameter, surface area, and pore volume fraction of MOFs. On the basis of this screening, we assessed the selective adsorption of binary light hydrocarbon mixtures for some promising MOFs by GCMC simulations and compared the selectivities with those of previously reported sorbent materials. We observed a trade-off between two performance metrics in which MOFs with higher selectivity usually show lower working capacity. When the pore space is available to both components, the vdW interaction plays a dominant role in light hydrocarbon separations. However, if the pore sizes are too small, separation is possible based on molecular sieving. The comparisons with some reported porous materials indicate that SIFSIX-2-Ni-i, SIFSIX-6-Cd-i, InFFIVE-5-Zn-i, and GaFFIVE-5-Cd-i appear promising for C3H6/C3H8, C2H6/CH4, C3H6/C2H4, and C3H8/C2H4 separations, respectively.

show abstract

“…Aside from the above-discussed MOFs, the specific subclass of MOFs called zeolitic imidazolate frameworks (ZIFs) have attracted significant attention for gas/liquid sorption-based applications due to their permanent porosity and high stability . However, their hydrophobic character, with negligible water uptake capacity, have made them the less preferred choice for water-related applications. , Only a few ZIFs, including ZIF-90 (Zn-imidazolate-2-carboxaldehyde), ZIF-93 (Zn-4-methyl-5-imidazolecarboxaldehyde), MAF-7 (Zn-3-methyl-1,2,4-triazolate), mixed-linker ZIF-8 x 90 y , and mixed-linker MAF-47 (Zn-(2-methylimidazolate) x (3-methyl-1,2,4-triazolate) y ), have shown S-shaped water-sorption isotherm shapes (inflection point at P / P 0 ≈ 0.3–0.8) that can potentially be explored for water-related applications (Figure ). The presence of different amounts of hydrophilic functional groups on the linkers plays the dominant role in the resultant water sorption behavior of these ZIFs. − …”

Section: Water Adsorption By Different Classes Of Porous Materialsmentioning

confidence: 99%

Water Vapor Adsorption by Porous Materials: From Chemistry to Practical Applications

et al. 2022

View full text Add to dashboard Cite

In recent years, the deployment of chemically stable physisorbents in various water sorption-related applications has received significant attention. Depending on their structural features, different types of porous sorbents manifest distinct shapes of water sorption isotherms. The translation of water sorption profiles of adsorbents into appropriate practical applications is yet to be established. This Review gives an overview of the water adsorption studies conducted on different hydrolytically stable porous solids selected from different classes of solid-state materials (organic, inorganic, and hybrid materials). Brief analyses of the water sorption behavior and the relations to materials' intrinsic structural features are made. Based on adsorbents' observed water sorption characteristics, the prospects of their practical/commercial deployment in chosen sectors are also commented. The criteria for using porous adsorbents in specific water-related technologies, which can help guide the design and assembly of suitable water adsorbents, are also reviewed. In addition, the challenges that need to be overcome in developing efficient water vapor adsorbents for a given application are also discussed.

show abstract

Modifying the hydrophobic nature of MAF-6

Cited by 4 publications

References 55 publications

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons

Water Vapor Adsorption by Porous Materials: From Chemistry to Practical Applications

Contact Info

Product

Resources

About