Water adsorption in ideal and defective UiO-66 structures

Jajko, Gabriela; Gutiérrez‐Sevillano, Juan José; Sławek, Andrzej; Szufla, Monika; Kozyra, Paweł; Matoga, Dariusz; Makowski, Wacław; Calero, Sofı́a

doi:10.1016/j.micromeso.2021.111555

Cited by 41 publications

(71 citation statements)

References 62 publications

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“…0.5–0.6 μm for UiO‐66_220 C, 0.3 μm for UiO‐66_160 C, and 0.1 μm for UiO‐66_100 C. Crystals are irregular and tend to aggregate. Crystal structures were already confirmed by the analysis of the powder XRD patterns (Figure S2), [26] which revealed that all materials exhibit very similar reflections that match those modelled for an ideal structure (UiO‐66_0). However, for UiO‐66_100 C one can observe symmetry‐forbidden low‐angle reflections at 2Θ of ca.…”

Section: Resultsmentioning

confidence: 72%

“…Characteristics of the model structures may be found in Table 1. Crystallography information files were taken from the literature [26] …”

Section: Molecular Simulationsmentioning

confidence: 99%

“…Crystallography information files were taken from the literature. [26] Guest-host interactions were calculated using Lennard-Jones (LÀ J) potential. Due to the fact that the alkane molecules are non-polar (negligible dipole moment), electrostatic interactions have been omitted.…”

Section: Molecular Simulationsmentioning

confidence: 99%

“…Linker defect sites have been directly identified experimentally to be occupied by water and hydroxide anions. [25] Increased hydrophilicity of this originally hydrophobic MOF opens a new range of application possibilities, for example in water harvesting, [26] removal of organic water contaminants, [27,28] carbon dioxide capture [29] or catalysis. [30] In recent work, Iacomi et al [31] showed that the selectivity of other Zr-based MOF-801 in the separation of C3 hydrocarbons may be controlled by its defect chemistry.…”

Section: Introductionmentioning

confidence: 99%

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The Influence of UiO‐66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers

Sławek

Jajko

Ogorzały

et al. 2022

Chemistry A European J

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In this work, adsorption properties of the UiO-66 metal-organic framework were investigated, with particular emphasis on the influence of structural defects. A series of UiO-66 samples were synthesized and characterized using a wide range of experimental techniques. Type I adsorption isotherms for low-temperature adsorption of N 2 and Ar showed that micropore volume and specific surface area significantly increase with the number of defects. Adsorption of hexane isomers in UiO-66 was studied by means of quasiequilibrated temperature-programmed desorption and adsorption (QE-TPDA) experimental and Monte Carlo simulation techniques. QE-TPDA profiles revealed that only defect-free UiO-66 exhibits distinct two adsorption states. This technique also yielded high-quality adsorption isobars that were successfully recreated using Grand-Canonical Monte Carlo molecular simulations, which, however, required refinement of the existing force fields. The calculations demonstrated the detailed mechanism of adsorption and separation of hexane isomers in the UiO-66 structure. The preferred tetrahedral cages provide suitable voids for bulky molecules, which is the reason for unusual "reverse" selectivity of UiO-66 towards dibranched alkanes. Interconnection of the tetrahedral cavities due to missing organic linkers greatly reduces the selectivity of the defected material.

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Section: Resultsmentioning

confidence: 72%

“…Characteristics of the model structures may be found in Table 1. Crystallography information files were taken from the literature [26] …”

Section: Molecular Simulationsmentioning

confidence: 99%

Section: Molecular Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The Influence of UiO‐66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers

Sławek

Jajko

Ogorzały

et al. 2022

Chemistry A European J

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“…the Schrödinger equation, are time consuming and remain limited for many-body systems, where solutions in practice do not fully converge. Upscaling simulations based on such techniques yield in some cases spurious isotherm predictions, especially when accounting for ubiquitous moisture 22,29,30 , that cannot be neglected in a screening process because of its critical role in applications 31 .…”

Section: Main Textmentioning

confidence: 99%

Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing

Greene‐Diniz¹,

Manrique²,

Wassil³

et al. 2022

Preprint

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Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing materials are urgently needed to battle climate change. To drive their development, quantum computing is applied to the problem of CO 2 adsorption in Al-fumarate Metal-Organic Frameworks. Fragmentation strategies based on Density Matrix Embedding Theory are applied, using a variational quantum algorithm as a fragment solver, along with active space selection to minimise qubit number. By investigating different fragmentation strategies and solvers, we propose a methodology to apply quantum computing to Al-fumarate interacting with a CO 2 molecule, demonstrating the feasibility of treating a complex porous system as a concrete application of quantum computing. Our work paves the way for the use of quantum computing techniques in the quest of sorbents optimisation for more efficient carbon capture and conversion applications.

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Water Adsorption in MOFs: Structures and Applications

Zhang

Zhu

Wang

et al. 2023

Adv Funct Materials

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Metal–organic frameworks (MOFs) are superior sorbents for water adsorption‐based applications. The unique step‐like water isotherm at a MOF‐specific relative pressure allows easy loading and regeneration over a small range of temperature and pressure conditions. With good hydrothermal stability and cyclic durability, it stands out over classical sorbents used in applications for humidity control, water harvesting, and adsorption‐based heating and cooling. These are easily regenerated at moderate temperatures using “waste” heat or solar heating. The isotherm thermodynamics and adsorption mechanisms are described, and the presence of MOFs in the water–air system is explained. Based on six selection criteria ≈40 reported MOFs and one COF are identified for potential application. Trends and approaches in further synthesis optimization and production scale‐up are highlighted. No‐MOF‐fits‐all, each MOF has its own specific step location matching only with a certain application type. Most applications are technically feasible and demonstrated on the bench‐scale or small pilot. Their maturity is benchmarked by their technology readiness level. Retrofitting existing applications with MOFs replacing classical desiccants may lead to rapid demonstration. Studies on techno‐economic analysis and life cycle analysis are required for a rational evaluation of the feasibility of promising applications.

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Water adsorption in ideal and defective UiO-66 structures

Cited by 41 publications

References 62 publications

The Influence of UiO‐66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers

The Influence of UiO‐66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers

Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing

Water Adsorption in MOFs: Structures and Applications

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