A combined experimental-computational investigation on water adsorption in various ZIFs with the SOD and RHO topologies

Gao, Meizhen; Wang, Jing; Rong, Zhenghao; Shi, Qi; Dong, Jinxiang

doi:10.1039/c8ra08460b

Cited by 49 publications

(49 citation statements)

References 31 publications

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“…To the best of our knowledge, most studies on MAF‐6 deal with water adsorption and the separation of mixtures with industrial relevance such as 1‐butanol from ABE fermentation broth, n‐alkanes, or spilled oil and phtalic acid from water as cleaning contaminated water agent. Some studies use the structure of MAF‐6 as template and carbon precursor of porous carbons applied for the removal of aromatic hydrocarbons, sweeteners, pharmaceutical, and personal care products from water .…”

Section: Introductionmentioning

confidence: 99%

Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6

Martín-Calvo

Gutiérrez‐Sevillano

Dubbeldam

et al. 2019

Advcd Theory and Sims

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This simulation study deals with benzene adsorption in the metal azolate framework, MAF-6, and on the inversion of the adsorption behavior in presence of aliphatic alcohols with varying chain length. To this aim, a new set of Lennard-Jones interacting parameters for the MAF structure with benzene, methanol, ethanol, and 1-propanol is developed in order to reproduce experimental adsorption. Pure component and binary benzene/alcohol mixtures are analyzed using Monte Carlo simulations. The distribution of the molecules inside the structure is studied in terms of radial distribution functions, calculated to understand the adsorption mechanisms. Adsorption selectivity provides a better understanding of the effect exerted by the adsorption of alcohols. It is found that the adsorption of benzene from benzene/methanol mixtures is similar to its pure component isotherm. However, for increasing length of the aliphatic chain of the alcohols the adsorption behavior is reversed preventing benzene to be adsorbed. The effect of open metal sites is discarded as main responsible for the preferential adsorption of alcohols, while the entropy and the molecular packing of alcohols are revealed as the reason for the different adsorption behavior of benzene.

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Section: Introductionmentioning

confidence: 99%

Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6

Martín-Calvo

Gutiérrez‐Sevillano

Dubbeldam

et al. 2019

Advcd Theory and Sims

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“…ZIF-90 exhibits a type V adsorption isotherm (Fig. 1A), 60 adsorbing water in one pore- 1B. As the humidity increases to ∼10%, two peaks centered at ∼2550 and ∼2650 cm −1 begin to develop, with their intensity monotonically increasing as the RH increases.…”

Section: Resultsmentioning

confidence: 99%

“…[55][56][57] In this study, we integrate experimental and computational IR spectroscopy with MD simulations to investigate the properties of water in ZIF-90. Compared to most ZIFs that are highly hydrophobic (e.g., ZIF-8), [58][59][60] ZIF-90 gives rise to a sharp step in the water adsorption isotherm between 30% and 40% RH (Fig. 1A) due to the presence of the imidazolate-2carboxyaldehyde linkers, which make the framework hydrophilic.…”

Section: Introductionmentioning

confidence: 99%

Simulation Meets Experiment: Unraveling the Properties of Water in Metal–Organic Frameworks through Vibrational Spectroscopy

et al. 2021

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In nanoporous materials, guest-host interactions affect the properties and function of both adsorbent and adsorbate molecules. Due to their structural and chemical diversity, metal-organic frameworks (MOFs), a common class of nanoporous materials, have been shown to be able to efficiently and, often, selectively adsorb various types of guest molecules. In this study, we characterize the structure and dynamics of water confined in ZIF-90. Through the integration of experimental and computational infrared (IR) spectroscopy, we probe the structure of heavy water (D 2 O) adsorbed in the pores, disentangling the fundamental framework-water and water-water interactions. The experimental IR spectrum of D 2 O in ZIF-90 displays a blue-shifted OD-stretch band compared to liquid D 2 O. The analysis of the IR spectra simulated at both classical and quantum levels indicates that the D 2 O molecules preferentially interact with the carbonyl groups of the framework and highlights the importance of including nuclear quantum effects and taking into account Fermi resonances for a correct interpretation of the OD-stretch band in terms of the underlying hydrogen-bonding motifs. Through a systematic comparison with the experimental spectra, we demonstrate that computational spectroscopy can be used to gain quantitative, molecular-level insights into framework-water interactions that determine the water adsorption capacity of MOFs as well as the spatial arrangements of the water molecules inside the MOF pores which, in turn, are key to the design of MOF-based materials for water harvesting.File list (2) download file view on ChemRxiv water_in_zif90.pdf (4.99 MiB) download file view on ChemRxiv supporting_information.pdf (4.44 MiB)

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“…The total pore volume and micropore volume of analysed materials varied slightly, which was attributed to differences in distribution of micro- and mesopores, as shown in Figure 6 . The presence of mesopores is a consequence of interparticle porosity between the primary nanoparticles and the differences in micro-mesopores distribution a consequence of the size and degree of agglomeration of nanoparticles in the final products [ 30 ].…”

Section: Resultsmentioning

confidence: 99%

Green Solvents as an Alternative to DMF in ZIF-90 Synthesis

2021

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The use of green solvents as an alternative to dimethylformamide (DMF) in the synthesis of zeolitic imidazolate framework-90 (ZIF-90) was investigated. Two biobased aprotic dipolar solvents CyreneTM and γ-valerolactone (GVL) proved to successfully replace DMF in the synthesis at room temperature with a high product yield. While the CyreneTM—based product shows reduced porosity after activation, the use of GVL resulted in materials with preserved crystallinity and porosity after activation, without prior solvent exchange and a short treatment at 200 °C. The primary particles of 30 nm to 60 nm in all products further form agglomerates of different size and interparticle mesoporosity, depending on the type and molar ratios of solvents used.

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A combined experimental-computational investigation on water adsorption in various ZIFs with the SOD and RHO topologies

Abstract: Our results demonstrated that the contribution of vdW interactions is negligible and the contribution of electrostatic interactions plays a dominant role in the water adsorption in ZIFs.

Cited by 49 publications

References 31 publications

Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6

Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6

Simulation Meets Experiment: Unraveling the Properties of Water in Metal–Organic Frameworks through Vibrational Spectroscopy

Green Solvents as an Alternative to DMF in ZIF-90 Synthesis

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