Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach

Hosseini, Mohammadreza; Vanpoucke, Danny E. P.; Giannozzi, Paolo; Berahman, M.; Hadipour, Nasser L.

doi:10.1039/c9ra09196c

Cited by 7 publications

(5 citation statements)

References 67 publications

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“…Guided by the DFT calculations, two vanadium‐frame isomorphic MOFs functionalized by mono‐ and dual‐bromine substituents (MIL‐47‐xBr) were developed (Figure 2A and S1). the synthesized MIL‐47‐Br shows a similar morphology with MIL‐47 that rode and block crystals can be observed in their SEM images, 29,30 whereas a jumble of smaller granules is observed in the SEM image of MIL‐47‐2Br (Figure 2B and S3). The HAADF‐STEM image of MIL‐47‐Br shows a tetragonal crystal structure (Figure 2C), and the EDS mapping images further illustrate the uniformly distributed Br substituent with C, O, and V elements in MIL‐47‐Br (Figure 2D), which provides the evidence of the successful construction of hydrophobic microenvironment throughout MIL‐47‐Br.…”

Section: Resultsmentioning

confidence: 57%

Hydrophobicity regulation by a facial bromine substitution in MIL‐47(V) for highly selective adsorptive desulfurization

Xie

Guo

et al. 2022

AIChE Journal

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Metal organic frameworks (MOFs) have shown promising adsorptive desulfurization (ADS) capacity yet remains great challenges to maintain excellent performance in presence of water. Guided by the density function theoretical (DFT) calculations, we select bromine modified linkers with different substitution degrees to construct MIL‐47‐xBr to regulate the porosity and hydrophobicity. The optimized MIL‐47‐Br exhibits the highest saturation dibenzothiophene (DBT) capacity of 179.2 mgS g−1 from the hydrous oil, surpassing the record of all ADS adsorbents. Meanwhile, the excellent selectivity, adsorption kinetics, and recycle stability endow MIL‐47‐Br with superior ADS performance from the commercial hydrous gasoline. With the DBT capacity decreases by only 12.3% from the commercial gasoline, a continue flow ADS is successfully achieved on the fixed‐bed of MIL‐47‐Br column. Therefore, this facial strategy of simple substitution can fully exploit the functions of open metal sites for enhancing the task‐specific selectivity, and has a promising application prospect in industrial ADS.

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Section: Resultsmentioning

confidence: 57%

Hydrophobicity regulation by a facial bromine substitution in MIL‐47(V) for highly selective adsorptive desulfurization

Xie

Guo

et al. 2022

AIChE Journal

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“…There are many reports about the magnetic properties of MOFs, many of which point to the structural magnetic correlation. − As far as we know, only a few studies on the magnetic properties of Fe-MOFs have been reported …”

Section: Resultsmentioning

confidence: 99%

Controlled Morphological Transformation, Photocatalytic Properties, and Electrocatalytic OER Performance of Fe-MOF Nanopolyhedra

Song

Wang

et al. 2021

J. Phys. Chem. C

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In this work, we prepared a series of Fe-MOF polyhedra [metal organic framework (MOF)-1 ∼ −13] by introducing β-cyclodextrin (CD) as a morphology modifier using an interaction between ferric chloride and terephthalic acid in dimethylformamide. A novel structural evolution from a hexagonal bipyramid to a bipyramidal hexagonal prism was clearly observed. This evolution was gradual and could be well reflected by the height ratio of the prism and pyramid in these polyhedral structures. It is the relative concentration of β-CD that drives this structural evolution. Although the reaction temperature and time can also affect the height ratio to some extent, their influence can only be realized in the presence of β-CD. In the absence of β-CD, only hexagonal bipyramid structures were obtained. It is worth noting that Fe-MOF-1 with a bipyramidal hexagonal prism structure (prism height, ∼130 nm) showed typical paramagnetic characteristics, and its saturation magnetization was determined to be 23.1 emu•g −1 . Furthermore, we found that Fe-MOF-1 exhibited good photocatalytic performance for different types of dyes (crystal violet with positives and methyl orange with negative charges). At the same time, a possible photocatalytic mechanism was proposed to explain the difference of degradation efficiency between the two dyes. Also, we use the combination of specific surface area and zeta potential to explain the differences in the catalytic properties of a series of Fe-MOF materials. In addition, MOF-1 shows the same electrocatalytic oxygen evolution reaction performance as some bimetallic MOFs such as Fe-Co-MOF. For example, the overpotential of MOF-1 is 398 mV at 10 mA•cm −2 current density, while that of Fe-Co-MOF is 410 mV. We believe that the current work can contribute to the adjustment, modification, and application of MOF nanostructures.

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“…42,43 Starting from the non-spin polarized convergence geometries, spin-polarized structure optimizations were carried out as the next step, where the Fe ions were regarded as magnetic centers and distinctive congurations were studied. 44 The Fe cations of VNU-15 interact with each other along the same metal rod, called intra-chain interactions, and between neighboring metal rods (intermediated by linkers), called interchain interactions. The directions of these interactions are shown in Fig.…”

Section: A the Spin Congurations And Structural Propertiesmentioning

confidence: 99%

The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

et al. 2020

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Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach

Abstract: The structural, electronic and magnetic properties of the MIL-47(Mn) metal–organic framework are investigated using first principles calculations.

Cited by 7 publications

References 67 publications

Hydrophobicity regulation by a facial bromine substitution in MIL‐47(V) for highly selective adsorptive desulfurization

Hydrophobicity regulation by a facial bromine substitution in MIL‐47(V) for highly selective adsorptive desulfurization

Controlled Morphological Transformation, Photocatalytic Properties, and Electrocatalytic OER Performance of Fe-MOF Nanopolyhedra

The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

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