Atomic-scale modeling of hydrogen storage in the UiO-66 and UiO-67 metal-organic frameworks

Andersson, Stefan; Larsson, Per-Erik

doi:10.1016/j.micromeso.2015.12.059

Cited by 13 publications

(9 citation statements)

References 41 publications

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“…Then both the solutions were combined in a vial followed by placing it in 120°C oven for 24h. The product could be obtained after filtered, washed and dried …”

Section: Uio‐67mentioning

confidence: 99%

“…The encapsulation of various metal nanocrystals into the frameworks of MOFs can develop further and extend their potential applications such as catalysis but there are some challenge in controlling the size, location, and order of metal nanocrystal Kyungsu et al . synthesized Pt⊂nUiO‐67 by fully embedding Pt nanocrystals within single crystals of nano UiO‐67 (nUiO‐67) and they could fully control over the location and the Pt nanocrystal size (ca.…”

Section: Uio‐67 Derivativesmentioning

confidence: 99%

“…The product could be obtained after filtered, washed and dried. [31] Benzoic acid was found to be able to affect the morphology and size of UiO-67 and make the synthesis of UiO-67 highly reproducible. [23] The benzoic acid played the role as modulator which might be able to control the nucleation rate of the UiO-67.…”

Section: Synthesismentioning

confidence: 99%

“…Five reaction pathways of hydrogenative conversion of MCP. [31] 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 electrons. Therefore, UiO-67 incorporated with CdS could become a photocatalyst with high H 2 production.…”

Section: Siw 12 @ Uio-67/m/g-cdsmentioning

confidence: 99%

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Incorporation of Functional Groups Expands the Applications of UiO‐67 for Adsorption, Catalysis and Thiols Detection

2018

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This review explores the structures and properties of UiO‐67 and its derivatives as well as the corresponding synthetic and characterization method. With remarkably high surface area, high thermal and chemical stabilities and excellent mechanical properties, UiO‐67 is very promising and competitive among kinds of metal‐organic frameworks. UiO‐67 not only has good performance on some gases adsorption and storage and removal of organophosphorus pesticides, but also can act as the catalyst in the nerve‐agent hydrolysis. More importantly, by introducing various functional organic linkers into UiO‐67 framework or incorporating different metal complexes and other functional groups, the resulting derivatives of UiO‐67 can improve its water stability, show enhanced gases adsorption properties and expand the application of UiO‐67 such as catalytic hydrolysis of phosphate‐ester, catalytic detoxication of chemical warfare agents, catalytic promotion of Friedel–Crafts reactions, Suzuki–Miyaura cross‐coupling reaction, C−C and C−H bond activation reactions and a series of photocatalytic reactions, catalytic addition of asymmetric aldol, micromotor engines, detection of some biological thiols and so on.

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“…Then both the solutions were combined in a vial followed by placing it in 120°C oven for 24h. The product could be obtained after filtered, washed and dried …”

Section: Uio‐67mentioning

confidence: 99%

Section: Uio‐67 Derivativesmentioning

confidence: 99%

Section: Synthesismentioning

confidence: 99%

Section: Siw 12 @ Uio-67/m/g-cdsmentioning

confidence: 99%

See 2 more Smart Citations

Incorporation of Functional Groups Expands the Applications of UiO‐67 for Adsorption, Catalysis and Thiols Detection

2018

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“…Recently, Andersson and Larsson showed how three framework potentials, used in concert with four different H 2 models, can give rise to a wide range of simulation predictions in both the low-and highpressure regimes of hydrogen adsorption in UiO-66 and UiO-67 MOFs. 21 This is problematic because large deviations relative to experiment and between the predictions of commonly used force fields reduce the overall value of GCMC simulations as a predictive tool. A further complication of performing GCMC is the selection of an appropriate crystallographic representation of a given MOF material.…”

Section: Introductionmentioning

confidence: 99%

Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks

Camp¹,

Stavila

Allendorf

et al. 2018

J. Phys. Chem. C

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Inconsistencies in high-pressure H 2 adsorption data and a lack of comparative experiment−theory studies have made the evaluation of both new and existing metal−organic frameworks (MOFs) challenging in the context of hydrogen storage applications. In this work, we performed grand canonical Monte Carlo (GCMC) simulations in nearly 500 experimentally refined MOF structures to examine the variance in simulation results because of the equation of state, H 2 potential, and the effect of density functional theory structural optimization. We find that hydrogen capacity at 77 K and 100 bar, as well as hydrogen 100-to-5 bar deliverable capacity, is correlated more strongly with the MOF pore volume than with the MOF surface area (the latter correlation is known as the Chahine's rule). The tested methodologies provide consistent rankings of materials. In addition, four prototypical MOFs (MOF-74, CuBTC, ZIF-8, and MOF-5) with a range of surface areas, pore structures, and surface chemistries, representative of promising adsorbents for hydrogen storage, are evaluated in detail with both GCMC simulations and experimental measurements. Simulations with a three-site classical potential for H 2 agree best with our experimental data except in the case of MOF-5, in which H 2 adsorption is best replicated with a five-site potential. However, for the purpose of ranking materials, these two choices for H 2 potential make little difference. More significantly, 100 bar loading estimates based on more accurate equations of state for the vapor−liquid equilibrium yield the best comparisons with the experiment.

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Allenylphosphine Oxides as Starting Materials for the Synthesis of Conjugated Enynes: Boosting the Catalytic Performance by MOF Encapsulated Palladium Nanoparticles

Wang

Sun

et al. 2018

Adv Synth Catal

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A direct coupling of allenylphosphine oxides and alkynes is disclosed here mediated by MOF encapsulated palladium nanocatalysts. The methodology using a-allenyl ethers as starting materials provides a heterogeneous approach to generate tri-conjugated enynes with medium to excellent yields. The reaction tolerates a variety of functional groups to afford a range of structurally diverse substituted conjugated enynes. MOF served as support plays a significant role in dispersing and stabilizing the Pd nanoparticles. When compared with the homogeneous system, the advantage is also witnessed exhibiting a steady and high TOF value as well as the efficient reusability. A remarkable pore-control effect of the MOF catalysts was also revealed, depending on the dimension of MOF, molecular size of allenylphosphine oxides, alkynes and enynes respectively. Benefitting from the heterogeneous manner, successful recycling of the MOF catalyst was further achieved with high reaction efficiency maintained.

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Atomic-scale modeling of hydrogen storage in the UiO-66 and UiO-67 metal-organic frameworks

Cited by 13 publications

References 41 publications

Incorporation of Functional Groups Expands the Applications of UiO‐67 for Adsorption, Catalysis and Thiols Detection

Incorporation of Functional Groups Expands the Applications of UiO‐67 for Adsorption, Catalysis and Thiols Detection

Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks

Allenylphosphine Oxides as Starting Materials for the Synthesis of Conjugated Enynes: Boosting the Catalytic Performance by MOF Encapsulated Palladium Nanoparticles

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