Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study

Dedecker, Kevin; Drobek, Martin; Julbe, Anne

doi:10.1021/acs.jpcb.3c06886

J. Phys. Chem. B

2023

DOI: 10.1021/acs.jpcb.3c06886

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Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study

Kevin Dedecker,

Martin Drobek,

Anne Julbe

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Cited by 2 publications

References 54 publications

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Selective adsorption and separation of C₆ hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Dedecker,

Drobek,

Julbe

2025

RSC Appl. Interfaces

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Selective adsorption and separation of C₆ hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Dedecker,

Drobek,

Julbe

2025

RSC Appl. Interfaces

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Harnessing Halogenated Zeolitic Imidazolate Frameworks for Alcohol Vapor Adsorption

Dedecker,

Drobek,

Julbe

2024

Molecules

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This study explores Zeolitic Imidazolate Frameworks (ZIFs) as promising materials for adsorbing alcohol vapors, one of the main contributors to air quality deterioration and adverse health effects. Indeed, this sub-class of Metal–Organic Frameworks (MOFs) offers a promising alternative to conventional adsorbents like zeolites and activated carbons for air purification. Specifically, this investigation focuses on ZIF-8_Br, a brominated version of ZIF-8_CH3, to evaluate its ability to capture aliphatic alcohols at lower partial pressures. The adsorption properties have been investigated using both experimental and computational methods combining Density Functional Theory and Grand Canonical Monte Carlo simulations. The Ideal Adsorbed Solution Theory (IAST) has been used to assess the material selectivity in the presence of binary equimolar alcohol mixtures. Compared to ZIF-8_CH3, the brominated analog has been shown to feature a higher affinity for alcohols, a property that could be advantageously exploited in environmental remediation or in the development of membranes for alcohol vapor sensors.

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Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study

Cited by 2 publications

References 54 publications

Selective adsorption and separation of C₆ hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Selective adsorption and separation of C₆ hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Harnessing Halogenated Zeolitic Imidazolate Frameworks for Alcohol Vapor Adsorption

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Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study

Cited by 2 publications

References 54 publications

Selective adsorption and separation of C6 hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Selective adsorption and separation of C6 hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Harnessing Halogenated Zeolitic Imidazolate Frameworks for Alcohol Vapor Adsorption

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Product

Resources

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Selective adsorption and separation of C₆ hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks

Selective adsorption and separation of C₆ hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks