Themed collection Molecular Engineering in MOFs: Beyond Reticular Chemistry

25 items
Editorial

Introduction to molecular engineering in MOFs: beyond reticular chemistry

Marco Taddei, Ashlee Howarth and Takashi Uemura introduce the Molecular Systems Design & Engineering themed issue on molecular engineering in MOFs: beyond reticular chemistry.

Graphical abstract: Introduction to molecular engineering in MOFs: beyond reticular chemistry
Minireview

MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules

The versatility of metal–organic frameworks (MOF) towards hydrolysis of a range of biological molecules is explored in detail to underline specific challenges and exciting possibilities of developing MOFs as nanozymes.

Graphical abstract: MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules
From the themed collection: MSDE Recent HOT Articles
Minireview

Reticular chemistry of uranyl phosphonates: synthesis, design, and beyond

The successful design strategy put reticular chemistry in uranyl phosphonate frameworks, which integrate multifunction to corresponding applications.

Graphical abstract: Reticular chemistry of uranyl phosphonates: synthesis, design, and beyond
Review Article

Metal–organic framework composites from a mechanochemical process

This review summarizes the unique advantages and opportunities offered by the mechanochemical process to generate MOF composites.

Graphical abstract: Metal–organic framework composites from a mechanochemical process
Review Article

Metal–organic framework-derived semiconductors for photocatalytic hydrogen production

Metal–organic framework-based semiconductors have shown great promise for the production of a green fuel, hydrogen, using two abundant resources: the sun and water.

Graphical abstract: Metal–organic framework-derived semiconductors for photocatalytic hydrogen production
Open Access Communication

Solvent-free synthesis of a new perfluorinated MIL-53(Al) with a temperature-induced breathing effect

A new fluorinated member of the MIL-53(Al) family, displaying a unique temperature-induced phase transition, was synthesised via a solvent-free route.

Graphical abstract: Solvent-free synthesis of a new perfluorinated MIL-53(Al) with a temperature-induced breathing effect
Communication

Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission

To realize lanthanide metal–organic frameworks (Ln-MOFs) with white light emission, it is necessary to adjust their RGB composition. We adopted the Bayesian optimization technique to optimize the stoichiometric ratio of metal-salts in Ln-MOFs.

Graphical abstract: Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission
Open Access Paper

A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water

Medicines and pesticides are being used excessively, misused, or abused in recent times, resulting in major environmental contamination and, more specifically, water pollution.

Graphical abstract: A luminescent cationic MOF and its polymer composite membrane elicit selective sensing of antibiotics and pesticides in water
From the themed collection: Protecting Our Water Collection
Paper

Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification

‘Healed’ UiO-68–CHO with reduced missing linker defect density is a perfect platform for PSM, giving nearly quantitative and highly reproducible yields.

Graphical abstract: Reducing defect density in UiO-68–CHO is key for its efficient and reliable post-synthetic modification
Paper

Metal–organic framework clustering through the lens of transfer learning

Transfer learning performance across the textural space of metal–organic frameworks depends on the distance in principal component space.

Graphical abstract: Metal–organic framework clustering through the lens of transfer learning
Paper

Impact of the metal centre (Al3+, Fe3+) on the post-synthetic lithiation of functionalized MIL-53s and the electrochemical properties of lithiated derivatives

MIL-53(M)-(OH)2 (M = Al, Fe) solids based on a redox active dioxoterephthalate ligand were lithiated post-synthesis, and the resulting products were evaluated as positive electrode materials for Li-ion batteries.

Graphical abstract: Impact of the metal centre (Al3+, Fe3+) on the post-synthetic lithiation of functionalized MIL-53s and the electrochemical properties of lithiated derivatives
Paper

Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework

The interpenetrating 2D-sheet framework of Co-TMBT-MOF cast onto nickel foam is used as a pre-catalyst to generate an efficient OER catalyst with low overpotential.

Graphical abstract: Exploring the oxygen evolution electrocatalysis of an amine-based cobalt metal–organic framework
Open Access Paper

Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances

Zr-containing UiO-66 compounds are effective and reusable heterogeneous catalysts for glycerol valorization into glyceryl acetal fragrances.

Graphical abstract: Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances
Paper

Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide

A hydrolytically stable luminous metal–organic framework (MOF) sensor was strategically designed for precise dual phase recognition of biologically relevant yet toxic nitric oxide (NO).

Graphical abstract: Post engineering of a chemically stable MOF for selective and sensitive sensing of nitric oxide
Paper

Molecular understanding of the impacts of structural characteristics on ethanol adsorption performance for adsorption heat pumps

Adsorption heat pumps (AHPs) powered by low-grade waste heat or renewable energy can reduce electricity consumption and carbon emission.

Graphical abstract: Molecular understanding of the impacts of structural characteristics on ethanol adsorption performance for adsorption heat pumps
Paper

Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity

Green functionalization of the metal–organic framework UiO-66 with a high loading of dispersed cationic silver species, having an outstanding antifungal action.

Graphical abstract: Nanosilver-loaded metal–organic framework UiO-66 with strong fungicidal activity
Open Access Paper

Mixing ligands to enhance gas uptake in polyMOFs

PolyMOFs prepared from mixtures of multivalent polymer linkers and free linkers display tunable surface areas and improved CO2 uptake compared to native MOF-5 and polyMOF-5.

Graphical abstract: Mixing ligands to enhance gas uptake in polyMOFs
From the themed collection: MSDE Recent HOT Articles
Paper

Efficient and strategical installations of quaternary ammonium groups in metal–organic frameworks for hydroxide conductivity

Positively charged aromatic and aliphatic quaternary ammonium groups were successfully installed in metal–organic frameworks (MOFs) through post-synthetic modification (PSM) and post-synthetic exchange (PSE) for hydroxide conductivity studies.

Graphical abstract: Efficient and strategical installations of quaternary ammonium groups in metal–organic frameworks for hydroxide conductivity
Paper

Effects of MOF linker rotation and functionalization on methane uptake and diffusion

Neglecting linker rotation in molecular simulations of methane in UiO-66 can have a significant impact on methane diffusion and moderate impact on methane uptake.

Graphical abstract: Effects of MOF linker rotation and functionalization on methane uptake and diffusion
From the themed collection: MSDE Recent HOT Articles
Paper

Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite

Terbium ions were installed on nodes of a two-dimensional Zr-based MOF, and the material was applied for photoluminescence nitrite detection.

Graphical abstract: Terbium-modified two-dimensional zirconium-based metal–organic frameworks for photoluminescence detection of nitrite
Paper

Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering

Combining a MOF template with simple rubbing methods achieves macroscopic alignment of unprocessable polymer chains.

Graphical abstract: Preferential orientation of anisotropic polythiophene rods toward macroscopic chain ordering
Open Access Paper

Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N2/H2 mixtures

The highest adsorption selectivity improvements for CF4/CH4, CH4/H2, CH4/N2, and N2/H2 separations were generally observed in multi-functionalized-MOFs (MTV-MOFs) with –OCH3–OCH3 groups.

Graphical abstract: Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N2/H2 mixtures
Open Access Paper

Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading

A wood modification with MA and APTES was achieved which enabled an increased MOF loading of MIL-53(Al) and ZIF-8 for a potential application of the MOF@wood composite in continuous filtration and catalysis.

Graphical abstract: Wood modification for the synthesis of MOF@wood composite materials with increased metal–organic framework (MOF) loading
Open Access Paper

Through-space hopping transport in an iodine-doped perylene-based metal–organic framework

We report the electrical conductivity enhancement of a perylene-based MOF upon partial ligand oxidation. The conductivity enhancement is rationalised by quantum-chemical calculations, supporting a through-space hopping transport.

Graphical abstract: Through-space hopping transport in an iodine-doped perylene-based metal–organic framework
From the themed collection: Celebrating Latin American Chemistry
Paper

Application of transfer learning to predict diffusion properties in metal–organic frameworks

The knowledge leveraged from adsorption property can be used to induce enhancements in the prediction of diffusion property within metal–organic frameworks.

Graphical abstract: Application of transfer learning to predict diffusion properties in metal–organic frameworks
From the themed collection: MSDE Recent HOT Articles
25 items

About this collection

This special collection of MSDE, Guest Edited by Marco Taddei (University of Pisa, Italy), Ashlee Howarth (Concordia University, Canada) and Takashi Uemura (University of Tokyo, Japan) showcases the latest molecular engineering advances in metal-organic frameworks (MOFs). Over the last twenty years, the field of MOFs has experienced huge growth. At the core of this expansion is the modular structure of MOFs, which allows for the design of materials with atomic-level precision. Originally dominated by chemists, the field of MOFs has progressively attracted researchers with a diverse background - including materials scientists, chemical engineers and physicists – moving towards new directions and opening itself to approaches inspired by molecular engineering. The goal of this special issue in MSDE is to showcase the diversity of molecular engineering approaches currently applied to MOFs, with a focus on the links between molecular structure, properties and function.

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