Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Parkes, Marie Vernell; Staiger, Chad; Perry, John J.; Allendorf, Mark D.; Greathouse, Jeffery A.

doi:10.1039/c3cp50774b

Cited by 96 publications

(72 citation statements)

References 105 publications

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“…S10. The isosteric adsorption heat of HOS-25% is lower than that of the reported adsorbents, e.g., MOFs (12-15 kJ mol À1 ), 60,61 COFs (20.3 kJ mol À1 ), 36 ZIFs (11-13 kJ mol À1 ), 62,63 and ACs (14-16 kJ mol À1 ), [64][65][66] respectively, which means that the interaction between N 2 and HOS-25% is smaller than that of SG and the reported MOFs, COFs, ZIFs and ACs. S10a and b †).…”

Section: Samples Adsorptionmentioning

confidence: 71%

Synthesis of hollow organosiliceous spheres for volatile organic compound removal

et al. 2014

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Hollow organosiliceous sphere (HOS) materials have been successfully synthesized by a co-condensation method with tetraethylorthosilicate (TEOS) and organosilane (1,2-bis(triethoxysilyl)ethane, BTSE) as mixed silica sources under acidic conditions. The application of HOSs as adsorbents for the volatile organic compound (VOC) abatement was demonstrated. The HOSs were characterized by transmission electron microscopy (TEM), N 2 sorption isotherms, FT-IR spectroscopy, thermogravimetric analysis (TGA) and Xray photoelectron spectroscopy (XPS). The results indicated that all samples showed a uniform hollow mesostructure and the organic groups were chemically incorporated into the walls of HOSs. The static adsorption and stability behaviors of water vapor, n-hexane and 93# gasoline on HOSs were investigated, with commercial silica gel (SG) and activated carbon (AC) as references. It was found that the sample with an initial molar ratio BTSE/(BTSE + TEOS) of 25% (HOS-25%) had the largest VOC adsorption capacity (1.36 g g À1 n-hexane and 1.35 g g À1 93# gasoline) and the smallest water vapor adsorption capacity (0.0120 g g À1 ) under static adsorption conditions. The dynamic adsorption behaviors of n-hexane on HOS-25% were evaluated via breakthrough curves. The dynamic adsorption capacities of n-hexane are in the following order: SG < AC < HOS-25% and the stability is in the order of AC < SG < HOS-25%. The larger dynamic VOC capacity of the HOSs may be attributed to the synergetic effect between the unique morphology and hybrid walls. The static and dynamic n-hexane and water vapor competitive adsorption results suggested that HOS-25% had a much higher adsorption tendency for VOCs over water vapor. The HOSs with high hydrophobicity, large VOC removal capacity and excellent recyclability show great potential for VOC controlling.

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Section: Samples Adsorptionmentioning

confidence: 71%

Synthesis of hollow organosiliceous spheres for volatile organic compound removal

et al. 2014

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“…10,[17][18][19][20][21][22] For equilibrium separation, the equilibrium effect is related to various structural properties of the adsorbents, such as network topology, surface area, free volume, pore size distribution, pore shape, pore connectivity and polarity of channels. These structural features are thought to have significant influence on diffusion pathways and adsorption potential.…”

Section: Introductionmentioning

confidence: 99%

Separation of CH₄/N₂mixtures in metal–organic frameworks with 1D micro-channels

Sun

Liu

et al. 2016

RSC Adv.

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This work aims to study the features of CH4 and N2 adsorption inside 1D micro-channels and develop the best suitable MOF candidates for the adsorptive separation of CH4 against N2. For this purpose, four MOFs ([Ni3(HCOO)6], [Cu(INA)2], Al-BDC and Ni-MOF-74) with similar network topology and single 1D micro-channel have been systematically investigated via structure characterization and selective gas adsorption and separation. The selected MOFs are classified into three groups. Thereinto, Ni-MOF-74, with coordinatively unsaturated metal sites, is considered as strong polar adsorbent, whilst Al-BDC is treated as moderate polar adsorbent owing to the polar linkers. However, [Ni3(HCOO)6] and [Cu(INA)2] are regarded as apolar (weak polarity) adsorbents because of lack of any polar functional groups inside the frameworks. The adsorption potential of CH4 follows the trend Ni-MOF-74 > [Ni3(HCOO)6]> [Cu(INA)2] > Al-BDC, while Ni-MOF-74 > Al-BDC > [Ni3(HCOO)6] > [Cu(INA)2] for the potential of N2. This implies that pore size and electrostatic interactions have different contributions to the CH4 or N2-MOFs interactions, resulting in excellent CH4/N2 selectivity more than 6 on [Ni3(HCOO)6] and [Cu(INA)2].

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“…45,46 Xenon and krypton are also products of the nuclear fission of uranium and plutonium; 40 porous materials could be used to capture the radioactive xenon and krypton in the processing of used nuclear fuel. [47][48][49] Experiments regarding xenon and krypton adsorption 44,48,[50][51][52][53][54][55][56][57][58][59][60][61][62] suggest that it may be feasible to use nanoporous materials in an adsorption-based process to separate a Xe/Kr mixture.…”

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confidence: 99%

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Simon¹,

Mercado²,

et al. 2015

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Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in the laboratory today. A cost-effective route to aid experimental materials discovery is to construct structure models of nanoporous materials in silico and use molecular simulations to rapidly test them and elucidate data-driven guidelines for rational design. For example, highly-tunable nanoporous materials have shown promise as adsorbents for separating an industrially relevant gaseous mixture of xenon and krypton. In this work, we characterize, screen, and analyze the Nanoporous Materials Genome, a database of ca. 670,000 porous material structures, for candidate adsorbents for xenon/krypton separations. For over half a million structures, the computational resources required for a brute-force screening using grand-canonical Monte Carlo simulations of Xe/Kr adsorption are prohibitive.To overcome the computational cost, we used a hybrid approach combining machine learning algorithms (random forests) with molecular simulations. We compared the results from our large-scale screening with simple pore models to rationalize the strong link between pore size and selectivity. With this insight, we then analyzed the anatomy of the binding sites of the most selective materials. These binding sites can be constructed from tubes, pockets, rings, or cages and are often composed of non-discrete chemical fragments. The complexity of these binding sites emphasizes the importance of high-throughput computational screenings to discover new materials. Interestingly, our screening study predicts that the two most selective materials in the database are an aluminophosphate zeolite analogue and a calcium based coordination network, both of which have already been synthesized but not yet tested for Xe/Kr separations.

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Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Cited by 96 publications

References 105 publications

Synthesis of hollow organosiliceous spheres for volatile organic compound removal

Synthesis of hollow organosiliceous spheres for volatile organic compound removal

Separation of CH₄/N₂mixtures in metal–organic frameworks with 1D micro-channels

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

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Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Cited by 96 publications

References 105 publications

Synthesis of hollow organosiliceous spheres for volatile organic compound removal

Synthesis of hollow organosiliceous spheres for volatile organic compound removal

Separation of CH4/N2mixtures in metal–organic frameworks with 1D micro-channels

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

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Separation of CH₄/N₂mixtures in metal–organic frameworks with 1D micro-channels