Evaluating metal–organic frameworks for natural gas storage

Mason, Jarad A.; Veenstra, Mike; Long, Jeffrey R.

doi:10.1039/c3sc52633j

Cited by 1,113 publications

(1,039 citation statements)

References 177 publications

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“…Since the publication of the now famous MOF-5 in 1999, 1 over twenty thousand different MOFs have been synthesised and applied to tasks ranging from gas storage and separation, [2][3][4] where the high surface area and pore volume is important; optical and chemical sensing 5,6 in which the geometric arrangement of the linkers and electron transport within the framework are important; drug delivery and catalysis, [7][8][9][10] where pore geometry and specific chemical interaction with the framework are important properties. Emphasising the increasing prominence of MOFs in materials chemistry, the Computation-Ready Experimental (CoRE) database 11 of MOF structures was recently compiled from crystal structures archived in the Cambridge Structural Database (CSD).…”

Section: Introductionmentioning

confidence: 99%

Extension of the Universal Force Field for Metal–Organic Frameworks

Coupry

Addicoat

Heine

2016

J. Chem. Theory Comput.

165

174

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We have extended the Universal Force Field for to cover all moieties present in the most extensive framework library to date, i.e. the Computation-Ready Experimental (CoRE) database (Chem. Mater. 26, 6185 (2014)).Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides and an additional atom type for Sulphur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly enlarges the number of structures that may be subjected to a UFF calculation, i.e. more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.

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Section: Introductionmentioning

confidence: 99%

Extension of the Universal Force Field for Metal–Organic Frameworks

Coupry

Addicoat

Heine

2016

J. Chem. Theory Comput.

165

174

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“…Methane was chosen due to its industrial importance for storage and separation applications (1,13,25,26). Moreover, methane adsorption in MOFs has been shown to yield relatively accurate data (compared with other polarizable gas molecules), making it an ideal candidate probe to test our methodology (13,27).…”

Section: Significancementioning

confidence: 99%

“…1B). The selected experimental data were extracted from recent review papers on methane storage in MOFs (1,28) and several source papers of the CoRE MOF database (29)(30)(31)(32)(33). Except for NU-111, all of the experimental data showed consistent placement within the computational structure-property map.…”

Section: Significancementioning

confidence: 99%

“…To examine whether the trend found from the computational structure-property map agrees with the experimental data of crystalline MOFs, 13 experimental data points (1,(28)(29)(30)(31)(32)(33) were selected and placed on top of the structure-property map in the 2D view (Fig. 1B).…”

Section: Significancementioning

confidence: 99%

“…I n the past decade, a large number of metal-organic frameworks (MOFs) have been synthesized for various energy and environmental-related applications (1)(2)(3). However, there are many potential drawbacks to these materials that need to be addressed before they can be deployed in real applications.…”

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confidence: 99%

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Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Jeong

Lim

Kim

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure-property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure-property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure-property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure-property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.metal-organic framework | deformation | structure-property map | Monte Carlo simulation | transferability I n the past decade, a large number of metal-organic frameworks (MOFs) have been synthesized for various energy and environmental-related applications (1-3). However, there are many potential drawbacks to these materials that need to be addressed before they can be deployed in real applications. For example, the metal ions and the organic ligands comprising the MOF structures are connected via coordination bonds that can lead to structures that possess both thermal and chemical instabilities (4, 5). As such, MOFs can readily undergo structural transformations under many circumstances, which include various thermal/vacuum treatments on activation, and exposure to air/moisture on handling, leading to irreversible damage (6-9). Although detrimental in most cases, the structural deformation can also be exploited to create strong binding sites that can enhance gas adsorption for sensing/storage purposes (10, 11).The signs of collapse and deformation of an MOF structure are usually captured by the disappearance, broadening, and/or shift of the powder X-ray diffraction (PXRD) patterns. Unfortunately, the changes observed in the PXRD peaks do not provide detailed information regarding the degree of difference between the examined MOF and its idealized parent, crystalline material. Moreover, for severe degradation where material starts to become increasingly amorphous, it becomes very difficult to model these materials using any of the conventional computational techniques such as molecular simulations due to the absence of structural information.Here, we present a conceptual platform that uses a large amount of computational data to understand and to indirectly model these deformed, amorphous MOFs even with the lack of structural information. With significant prog...

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