Water Stability and Adsorption in Metal–Organic Frameworks

Burtch, Nicholas C.; Jasuja, Himanshu; Walton, Krista S.

doi:10.1021/cr5002589

Cited by 2,103 publications

(1,676 citation statements)

References 361 publications

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“…Despite the large number of studies in the literature on the fundamental adsorption properties of MOFs, there are very few studies on the effect of SO 2 and NO on the stability of these materials and on their CO 2 adsorption capacity. [5][6][7][8] In a recent review, 9 Burtch et al define the guidelines to ascertain the stability of MOFs for different applications. For industrial gas separation, the testing conditions for the stability are described as "cyclic exposure to relevant gas mixture; subsequent regeneration via pressure or temperature swing".…”

Section: Introductionmentioning

confidence: 99%

Accelerated degradation of MOFs under flue gas conditions

et al. 2016

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The zero length column (ZLC) technique is used to investigate the stability of Mg- and Ni-CPO-27 metal–organic framework (MOF) crystals in the presence of water and humid flue gas. The design of the ZLC enables the stability test to be conducted over a considerably shorter time period and with lower gas consumption than other conventional techniques. A key advantage over other experimental methods for testing the stability of adsorbents is the fact that the ZLC allows us to quantify the amount adsorbed of every component present in the gas mixture. The developed protocol is based on a two-stage stability test. The samples were first exposed to a humid carbon dioxide and helium mixture in order to study the effect of water on the carbon dioxide adsorption capacity of the samples. In the second stage the samples were exposed to a flue gas mixture containing water. From the preliminary water stability test, the Ni-sample exhibited the highest tolerance to the presence of water, retaining approximately 85% of its pristine CO2 capacity. The Mg-MOFs deactivated rapidly in the presence of water. The Ni-CPO-27 was then selected for the second stage of the protocol in which the material was exposed to the wet flue gas. The sample showed an initial drop in CO2 capacity after the first exposure to the wet flue gas, followed by a stabilisation of the performance over several cycles.

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Section: Introductionmentioning

confidence: 99%

Accelerated degradation of MOFs under flue gas conditions

et al. 2016

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“…A detailed review on water stability of MOFs was published by Burtch et al in 2014. [28] Among the most water-stable MOFs are UiO-66(Zr) (UiO = University in Oslo) [21], MIL-53 (Al and Cr) (MIL = Materials Institute Lavoisier) [23], MIL-101 (Cr) [24] and MIL-125(Ti) [25] as well as the ZIF series (ZIF = Zeolithic Imidazolium Frameworks) [27].…”

Section: Suitable Mofs As Scaffold For Photocatalytic Hydrogen Producmentioning

confidence: 99%

“…Another important water-stable MOF used for photochemical hydrogen production schemes in some examples that will later be discussed in this paper is UiO-67 (Zr) [29]. A main factor determining a MOF's thermodynamic stability in water is the strength of the metal-to-ligand bond, which depends on the basicity (pK a ) of the linker and Lewisacidity of the metal [28]. In comparison to water (pK a 15.7), e.g.…”

Section: Suitable Mofs As Scaffold For Photocatalytic Hydrogen Producmentioning

confidence: 99%

Photochemical Hydrogen Production with Metal–Organic Frameworks

Pullen

Ott

2016

Top Catal

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Metal-Organic Frameworks (MOFs) have attracted increasing attention for the creation of solid-state platforms for catalysis applications. In this review article, we present strategies to employ MOF-based materials in photochemical hydrogen production. The scope ranges from the incorporation of single functions (catalyst or photosensitizer) to multifunctional MOFs that combine both light-harvesting and catalysis in one scaffold.

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“…[2] Several reviews have been written on various aspects of MOF chemistry, [3,4] including their interactions with water. [5,6] Water is an important solvent for MOFs, it serves as a synthetic medium, [7][8][9] a structural component, [10] and an adsorbate. [11] Water plays a major role in mediating defects and dissolution of many MOFs.…”

Section: Introductionmentioning

confidence: 99%

Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes

Coupry

Addicoat

Heine

2017

The Journal of Chemical Physics

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A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and avoiding the necessity to assign arbitrary charges to the system. The explicit hydrogen bond changes the coordination number of the acceptor site and the approach is thus most suitable for systems with under-coordinated atoms, such as many metal-organic frameworks, however, it also shows excellent performance for other systems involving a hydrogen-bonded framework. In particular, it is an excellent means for creating starting structures for molecular dynamics and for investigations employing more sophisticated methods.The approach is validated for the hydrogen bonded complexes in the S22 dataset and then employed for a set of metal-organic frameworks from the Computation-Ready Experimental (CoRE) database and several hydrogen bonded crystals including water ice and clathrates. We show that direct inclusion of hydrogen bonds reduces the maximum error in predicted cell parameters from 66% to only 14% and the mean unsigned error is similarly reduced from 14% to only 4%. We posit that with the inclusion of hydrogen bonding, the solvent-mediated breathing of frameworks such as MIL-53 is now accessible to rapid UFF calculations, which will further the aim of rapid computational scanning of metal-organic frameworks while providing better starting points for electronic structure calculations.

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Water Stability and Adsorption in Metal–Organic Frameworks

Abstract: Figure 3. IUPAC classification of adsorption isotherm (left) and hysteresis (right) types. Reprinted with permission from ref 16.

Cited by 2,103 publications

References 361 publications

Accelerated degradation of MOFs under flue gas conditions

Accelerated degradation of MOFs under flue gas conditions

Photochemical Hydrogen Production with Metal–Organic Frameworks

Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes

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