Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake

Ma, Shengqian; Sun, Daofeng; Simmons, Jason M.; Collier, Christopher D.; Yuan, Daqiang; Zhou, Hong‐Cai

doi:10.1021/ja0771639

Cited by 822 publications

(482 citation statements)

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“…Due to the difference in adsorption affinity of fluorocarbons, MIL-101 effectively separates the mixture into individual fractions as reflected in the simulation and experimental breakthrough measurements. These results demonstrate the proof of concept for separation of fluorocarbons using few selected MOFs, however additional work on related MOFs (MOF-210, NU-100, PCN-14, Bio-MOF-100, UMCM-1, NOTT-100) 29,[36][37][38][39][40] and covalent organic frameworks 41 is under investigation to further improve the adsorption capacity and selectivity of fluorocarbons.…”

Section: Discussionmentioning

confidence: 68%

Fluorocarbon adsorption in hierarchical porous frameworks

et al. 2014

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Metal-organic frameworks comprise an important class of solid-state materials and have potential for many emerging applications such as energy storage, separation, catalysis and bio-medical. Here we report the adsorption behaviour of a series of fluorocarbon derivatives on a set of microporous and hierarchical mesoporous frameworks. The microporous frameworks show a saturation uptake capacity for dichlorodifluoromethane of 44 mmol g À 1 at a very low relative saturation pressure (P/P o ) of 0.02. In contrast, the mesoporous framework shows an exceptionally high uptake capacity reaching 414 mmol g À 1 at P/P o of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption is found to generally correlate with the polarizability and boiling point of the refrigerant, with dichlorodifluoromethane 4chlorodifluoromethane 4chlorotrifluoromethane 4tetrafluoromethane 4methane. These results suggest the possibility of exploiting these sorbents for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling.

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Section: Discussionmentioning

confidence: 68%

Fluorocarbon adsorption in hierarchical porous frameworks

et al. 2014

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“…5,6 The high surface areas, porosity and tunable structures make this type of materials very promising for a variety of applications including gas storage, separation, sensing, catalysis and drug delivery. 3,[7][8][9][10][11][12][13][14][15][16] Efforts have been done to explore MOFs as a sorbent for H 2 storage and CO 2 capture materials. H 2 storage in MOFs materials is usually achieved thorough fast physical adsorption onto the surface of pores with a large adsorption capacity.…”

Section: Introductionmentioning

confidence: 99%

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

et al. 2012

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Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture is always a limitation for industrial scale development. In this work, we examine the dissociation mechanism of microporous paddle wheel frameworks M(bdc)(ted) 0.5 [M=Cu, Zn, Ni, Co; bdc= 1,4-benzenedicarboxylate; ted= triethylenediamine] in controlled humidity environments. Combined in-situ IR spectroscopy, Raman, and Powder x-ray diffraction measurements show that the stability and modification of isostructual M(bdc)(ted) 0.5 compounds upon exposure to water vapor critically depend on the central metal ion. A hydrolysis reaction of water molecules with Cu-O-C is observed in the case of Cu(bdc)(ted) 0.5 . Displacement reactions of ted linkers by water molecules are identified with Zn(bdc)(ted) 0.5 and Co(bdc)(ted) 0.5 . In contrast, . Ni(bdc)(ted) 0.5 is less susceptible to reaction with water vapors than the other three compounds. In addition, the condensation of water vapors into the framework is necessary to initiate the dissociation reaction. These findings, supported by supported by first principles theoretical van der Waals density functional (vdW-DF) calculations of overall reaction enthalpies, provide the necessary information for determining operation conditions of this class of MOFs with paddle wheel secondary building units and guidance for developing more robust units.

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“…As a demonstration, a well-known MOF structure called PCN-14, first synthesized by Ma et al (35), was chosen as a test case material as it was regarded as a very promising MOF for methane storage with a controversial (at the time) reporting of a significantly large methane heat of adsorption (30 kJ/mol). Subsequent experimental studies conducted by Peng et al (36) and Mason et al (1) showed that the heat of adsorption values were significantly smaller [17.6 kJ/mol (Mason et al), 18.7 kJ/mol (Peng et al)] compared with what was reported in the original paper.…”

Section: Significancementioning

confidence: 99%

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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Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake

Cited by 822 publications

References 49 publications

Fluorocarbon adsorption in hierarchical porous frameworks

Fluorocarbon adsorption in hierarchical porous frameworks

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

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

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