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1. Unraveling the Water Adsorption Mechanism in the Mesoporous MIL-100(Fe) Metal–Organic Framework

Author

Sabine Devautour-Vinot, Paulo G. M. Mileo, Kyung Ho Cho, Jaedeuk Park, Guillaume Maurin, Jong-San Chang, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, and Sungkyunkwan University [Suwon] (SKKU)

Subjects
Materials science, business.industry, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Renewable energy, General Energy, Adsorption, Chemical engineering, Mechanism (philosophy), Heat transfer, Benchmark (computing), [CHIM]Chemical Sciences, Metal-organic framework, Physical and Theoretical Chemistry, 0210 nano-technology, Mesoporous material, business
Abstract

International audience; Adsorption-based heat transfer (AHT) devices are promising alternatives for green energy production and (re)usage; however, they are still limited by the low performance of their benchmark adsorbent materials. Metal–organic frameworks (MOFs) have been ranked among the most promising water adsorbents for this application owing to their potential superior water uptake and moderate hydrophilicity. However, there is still a need to rationalize and understand at the microscopic scale the water adsorption performances of this family of materials to further guide the selection of the next-generation water adsorbents. In this context, a full understanding of the water adsorption mechanism in the most promising MOFs containing coordinated unsaturated sites is still highly challenging. Here, we explore the water adsorption in the mesoporous MOF MIL-100(Fe) containing coordinated unsaturated Fe(III) sites by combining advanced modeling and experimental tools. As a first stage, density functional theory calculations are performed to derive an accurate force field to describe the specific interactions between water and the coordinated unsaturated Fe(III) sites. This force field is further implemented in a grand canonical Monte Carlo scheme to simulate the water adsorption isotherm and enthalpy in the whole range of relative pressures. A validation of the microscopic models and force field parameters is gained from a very good agreement between the experimental and simulated water adsorption data. As a further step, we provide an unprecedented description of the water adsorption microscopic mechanism in this very promising AHT water adsorbent by a careful analysis of the MIL-100(Fe)/H2O interactions at low and intermediate relative pressures as well as the hydrogen bond network and cluster formation at higher relative pressure.

Published
2019
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2. CADASIL mutations sensitize the brain to ischemia via spreading depolarizations and abnormal extracellular potassium homeostasis

Author

Fumiaki Oka, Jeong Hyun Lee, Izumi Yuzawa, Mei Li, Daniel von Bornstaedt, Katharina Eikermann-Haerter, Tao Qin, David Y. Chung, Homa Sadeghian, Jessica L. Seidel, Takahiko Imai, Doga Vuralli, Rosangela M. Platt, Mark T. Nelson, Anne Joutel, Sava Sakadzic, Cenk Ayata, Yamaguchi University [Yamaguchi], Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Harvard Medical School [Boston] (HMS), University of Vermont [Burlington], Institut de psychiatrie et neurosciences de Paris (IPNP - U1266 Inserm), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Cité (UPCité), GHU Paris Psychiatrie et Neurosciences, and Martinez Rico, Clara

Subjects
small vessel disease, [SDV.MHEP] Life Sciences [q-bio]/Human health and pathology, Receptors, Notch, Microcirculation, Brain, CADASIL, Infarction, Middle Cerebral Artery, General Medicine, transgenic mice, cerebral ischemia, Potassium channels, Stroke, Mice, spreading depolarization, Mutation, Potassium, Animals, Homeostasis, [SDV.NEU]Life Sciences [q-bio]/Neurons and Cognition [q-bio.NC], [SDV.NEU] Life Sciences [q-bio]/Neurons and Cognition [q-bio.NC], viability threshold, [SDV.MHEP]Life Sciences [q-bio]/Human health and pathology, Neuroscience
Abstract

Cerebral autosomal dominant arteriopathy, subcortical infarcts, and leukoencephalopathy (CADASIL) is the most common monogenic form of small vessel disease characterized by migraine with aura, leukoaraiosis, strokes, and dementia. CADASIL mutations cause cerebrovascular dysfunction in both animal models and humans. Here, we showed that 2 different human CADASIL mutations (Notch3 R90C or R169C) worsen ischemic stroke outcomes in transgenic mice; this was explained by the higher blood flow threshold to maintain tissue viability compared with that in wild type (WT) mice. Both mutants developed larger infarcts and worse neurological deficits compared with WT mice, regardless of age or sex after filament middle cerebral artery occlusion. However, full-field laser speckle flowmetry during distal middle cerebral artery occlusion showed comparable perfusion deficits in mutants and their respective WT controls. Circle of Willis anatomy and pial collateralization also did not differ among the genotypes. In contrast, mutants had a higher cerebral blood flow threshold, below which infarction ensued, suggesting increased sensitivity of brain tissue to ischemia. Electrophysiological recordings revealed a 1.5- to 2-fold higher frequency of peri-infarct spreading depolarizations in CADASIL mutants. Higher extracellular K+ elevations during spreading depolarizations in the mutants implicated a defect in extracellular K+ clearance. Altogether, these data reveal a mechanism of enhanced vulnerability to ischemic injury linked to abnormal extracellular ion homeostasis and susceptibility to ischemic depolarizations in CADASIL.

Published
2021
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3. Defective Zr-Fumarate MOFs Enable High-Efficiency Adsorption Heat Allocations

Author

Sung June Cho, Jong-San Chang, Sachin K. Chitale, Ji Sun Lee, Paulo G. M. Mileo, Jaedeuk Park, Guillaume Maurin, Kyung Ho Cho, U-Hwang Lee, University of Science and Technology [Daejeon] (UST), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korea Research Institute of Chemical Technology, Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, and Sungkyunkwan University [Suwon] (SKKU)

Subjects
Chiller, Global energy, Materials science, Evaporation, Water sorption, Thermal energy storage, 7. Clean energy, Solvent, Adsorption, Chemical engineering, Heat transfer, [CHIM]Chemical Sciences, General Materials Science, ComputingMilieux_MISCELLANEOUS
Abstract

Adsorption-driven heat transfer devices incorporating an efficient "adsorbent-water" working pair are attracting great attention as a green and sustainable technology to address the huge global energy demands for cooling and heating. Herein, we report the improved heat transfer performance of a defective Zr fumarate metal-organic framework (MOF) prepared in a water solvent (Zr-Fum HT). This material exhibits an S-shaped water sorption isotherm (P/P0 = 0.05-0.2), excellent working capacity (0.497 mLH2O mL-1MOF) under adsorption-driven cooling/chiller working conditions (Tadsorption(ads) = 30 °C, Tcondensation (con) = 30 °C, and Tdesorption(des) = 80 °C), very high coefficient of performances for both cooling (0.83) and heating (1.76) together with a relatively low driving temperature at 80 °C, a remarkable heat storage capacity (423.6 kW h m-3MOF), and an outstanding evaporation heat (343.8 kW h m-3MOF). The level of performance of the resultant Zr-Fum HT MOF is above those of all existing benchmark water adsorbents including MOF-801 previously synthesized in the N,N-dimethylformamide solvent under regeneration at 80 °C which is accessible from the solar source. This is coupled with many other decisive advantages including green synthesis and high proven chemical and mechanical robustness. The microscopic water adsorption mechanism of Zr-Fum HT at the origin of its excellent water adsorption performance was further explored computationally based on the construction of an atomistic defective model online with the experimental data gained from a subtle combination of characterization techniques.

Published
2021
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4. Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring

Author

Pascal G. Yot, Kyung Ho Cho, Jong-San Chang, Ji Sun Lee, Louis Vanduyfhuys, Dominique Granier, Jelle Wieme, Paul Iacomi, Veronique Van Speybroeck, Guillaume Maurin, Pierre Fertey, Université de Montpellier (UM), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Universiteit Gent = Ghent University [Belgium] (UGENT), Synchrotron SOLEIL (SSOLEIL), and Centre National de la Recherche Scientifique (CNRS)

Subjects
Work (thermodynamics), Molecular spring, 02 engineering and technology, Porosimetry, General Chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Energy storage, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Hysteresis, Chemistry, Chemical physics, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [CHIM.CRIS]Chemical Sciences/Cristallography, Metal-organic framework, 0210 nano-technology, Porous medium, Single crystal, ComputingMilieux_MISCELLANEOUS
Abstract

Mercury porosimetry and in situ high pressure single crystal X-ray diffraction revealed the wine-rack CUK-1 MOF as a unique crystalline material capable of a fully reversible mechanical pressure-triggered structural contraction. The near-absence of hysteresis upon cycling exhibited by this robust MOF, akin to an ideal molecular spring, is associated with a constant work energy storage capacity of 40 J g−1. Molecular simulations were further deployed to uncover the free-energy landscape behind this unprecedented pressure-responsive phenomenon in the area of compliant hybrid porous materials. This discovery is of utmost importance from the perspective of instant energy storage and delivery., Mercury porosimetry and in situ high pressure single crystal X-ray diffraction revealed the wine-rack CUK-1 MOF as a unique crystalline material capable of a fully reversible mechanical pressure-triggered structural contraction.

Published
2021
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5. Microporous 3D Graphene-like Zeolite-Templated Carbons for Preferential Adsorption of Ethane

Author

Sung June Cho, Su-Kyung Lee, Kiwoong Kim, Hongjun Park, Jong-San Chang, Ji Woong Yoon, Guillaume Maurin, Ryong Ryoo, University of Science and Technology [Daejeon] (UST), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), National Creative Research Initiative Center for Functional Materials (KAIST), Korea Advanced Institute of Science and Technology (KAIST), Korean Research Institute of Chemical Technology (KRICT), and Korean Research Institute of Chemical Technology

Subjects
Materials science, Ethylene, 02 engineering and technology, Microporous material, Faujasite, engineering.material, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, Adsorption, chemistry, Chemical engineering, engineering, [CHIM]Chemical Sciences, General Materials Science, Metal-organic framework, Gas separation, 0210 nano-technology, Selectivity, Zeolite, ComputingMilieux_MISCELLANEOUS
Abstract

Microporous 3D graphene-like carbons were synthesized in Faujasite (FAU)-, EMT-, and beta-zeolite templates using the recently developed Ca2+ ion-catalyzed synthesis method. The microporous carbons liberated from these large-pore zeolites (0.7-0.9 nm) retain the structural regularity of zeolite. FAU-, EMT-, and beta zeolite-templated carbons (ZTCs) with faithfully constructed pore diameters of 1.2, 1.1, and 0.9 nm, respectively, and very large Brunauer-Emmet-Teller areas (2700-3200 m2 g-1) were obtained. We have discovered that these schwarzite-like carbons exhibit preferential adsorption of ethane over ethylene at pressures in the range of 1-10 bar. The curved graphene structure, consisting of a diverse range of carbon polygons with a narrow pore size of ∼1 nm, provides abundant adsorption sites in micropores and retains its ethane selectivity at pressures up to 10 bar. After varying the oxygen content in the beta ZTC, the ethane and ethylene adsorption isotherms show that the separation ability is not significantly affected by surface oxygen groups. Based on these adsorption results, a breakthrough separation procedure using a C2H4/C2H6 gas mixture (9:1 molar ratio) is demonstrated to produce ethylene with a purity of 99.9%.

Published
2020
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6. Guest‐Assisted Proton Conduction in the Sulfonic Mesoporous MIL‐101 MOF

Author

Guillaume Maurin, Vanessa Ortiz, Pascal G. Yot, Jong-San Chang, Amine Geneste, Sabine Devautour-Vinot, Eriyakkadan S. Sanil, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, and Sungkyunkwan University [Suwon] (SKKU)

Subjects
Proton, 010405 organic chemistry, Chemistry, Organic Chemistry, Inorganic chemistry, sulfonic MOF, General Chemistry, Electrolyte, Conductivity, 010402 general chemistry, Thermal conduction, 7. Clean energy, 01 natural sciences, Biochemistry, 0104 chemical sciences, proton conduction, water and sulfuric acid-mediated proton migration, Molecule, [CHIM]Chemical Sciences, Relative humidity, Mesoporous material, Electrical conductor, post-synthesis modification, Grotthus mechanism
Abstract

Magalie Lefeuvre is acknowledged for the Elemental Analysis experiments.; International audience; Post‐synthesis modification of MIL‐101(Cr)‐NO2 was explored in order to decorate the organic backbone by propyl‐sulfonic groups, with the aim to incorporate mobile and acidic protons for solid‐state proton electrolyte applications. The resulting solid switched from insulating towards proton superconductive behavior under humidity, while the conductivity recorded at 363 K and 95 % relative humidity reached 4.8×10−3 S cm−1. Propitiously, the impregnation of the material by strong acidic molecules (H2SO4) further boosted the proton conductivity performances up to the remarkable σ value of 1.3×10−1 S cm−1 at 363 K/95 % RH, which reaches the performances of the best proton conductive MOF reported so far.

Published
2019
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7. A High Proton Conductive Hydrogen-Sulfate Decorated Titanium Carboxylate Metal−Organic Framework

Author

Sabine Devautour-Vinot, Marco Daturi, Mohammad Wahiduzzaman, Josefine Schnee, Jong-San Chang, Pascal G. Yot, Alexandre Vimont, Richard Retoux, Sujing Wang, Ji Sun Lee, Guillaume Maurin, Vanessa Ortiz, Christian Serre, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Institut des Matériaux Poreux de Paris (IMAP ), Département de Chimie - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Laboratoire de cristallographie et sciences des matériaux (CRISMAT), École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Sungkyunkwan University [Suwon] (SKKU), and Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)

Subjects
Green chemistry, Proton conductivity, Materials science, General Chemical Engineering, Reaction mechanisms, Proton migration mechanism, Inorganic chemistry, Metal organic frameworks, chemistry.chemical_element, 02 engineering and technology, Conductivity, 010402 general chemistry, 01 natural sciences, chemistry.chemical_compound, Acidic sites, Proton transport, Environmental Chemistry, [CHIM]Chemical Sciences, Carboxylate, MOF, Titanium, Renewable Energy, Sustainability and the Environment, Postmodification, Fourier transform infrared spectroscopy, General Chemistry, Molecules, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Dielectric spectroscopy, chemistry, Metal-organic framework, Chemical stability, Clean-energy application, 0210 nano-technology, Proton conduction
Abstract

International audience; A hydrolytically stable titanium carboxylate-based metal−organic framework (MOF), incorporating hydrogen-sulfate functions bounded to Ti-metal sites and named MIP-177-SO4H-LT, was prepared using a green and simple synthesis protocol. This solid exhibits a very high proton conductivity of 2.6 × 10–2 S cm–1 at 298 K and 95% relative humidity as evidenced by impedance spectroscopy measurements. This high level of performance maintained over 7 days combined with a very good chemical stability and green synthesis route positions this MOF as a promising candidate for further deployment as a proton-exchange membrane. Ab initio Molecular Dynamics simulations and advanced characterization tools (IR, UV–vis, TGA–MS) were further coupled to reveal a water-mediated proton transport Grotthuss-like mechanism.

Published
2019
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8. Investigating the Effect of Alumina Shaping on the Sorption Properties of Promising Metal-Organic Frameworks

Author

Jong-San Chang, Paul Iacomi, U-Hwang Lee, Anil H. Valekar, Philip L. Llewellyn, Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), and Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Isothermal microcalorimetry, Materials science, General Chemical Engineering, Sorption, 02 engineering and technology, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Granulation, chemistry.chemical_compound, Adsorption, chemistry, Chemical engineering, Specific surface area, Gravimetric analysis, Metal-organic framework, Methanol, 0210 nano-technology
Abstract

Three promising MOF candidates, UiO-66(Zr), MIL-100(Fe) and MIL-127(Fe) are shaped through granulation with a rho-alumina binder. Subsequently, changes in the surface characteristics and adsorption performance are evaluated through adsorption microcalorimetry at 303 K with several common probes (N2, CO2, CO, CH4, C2H6, C3H8, C3H6 and C4H10), generating a detailed picture of adsorbate-adsorbent interactions. Vapour adsorption experiments with water and methanol were further used to gauge changes in hydrophobicity caused by the addition of the alumina binder. Upon shaping, a decrease in gravimetric capacity and specific surface area is observed, accompanied by an increased capacity on a volumetric basis, attributed to densification induced by the shaping process, as well as a surprising lack of pore environment changes. However, the magnitude of these effects depends on the MOF, suggesting a high dependence on material structure. Out of the three materials, MIL-127(Fe) shows the least changes in adsorption performance and is highlighted as a promising candidate for further study.

Published
2019
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9. Pillared-layered metal-organic frameworks for mechanical energy storage applications

Author

Sven Rogge, Guillaume Maurin, Pascal G. Yot, Jong-San Chang, Michel Waroquier, Louis Vanduyfhuys, Su-Kyung Lee, Veronique Van Speybroeck, Jelle Wieme, Center for molecular modeling, Universiteit Gent = Ghent University [Belgium] (UGENT), School of Physics [UNSW Sydney] (UNSW), University of New South Wales [Sydney] (UNSW), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), and Korean Research Institute of Chemical Technology

Subjects
STRUCTURAL TRANSITION, Materials science, MOLECULAR-DYNAMICS SIMULATIONS, ADSORPTION, Coordination polymer, FLEXIBILITY, BREATHING BEHAVIOR, 02 engineering and technology, PRESSURE, Force field (chemistry), MOFS, Molecular dynamics, chemistry.chemical_compound, Adsorption, COORDINATION POLYMER, General Materials Science, Volume contraction, ComputingMilieux_MISCELLANEOUS, Mechanical energy, Atmospheric pressure, STABILITY, Renewable Energy, Sustainability and the Environment, General Chemistry, 021001 nanoscience & nanotechnology, chemistry, Physics and Astronomy, Chemical physics, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], FORCE-FIELD, Metal-organic framework, 0210 nano-technology
Abstract

Herein we explore the unique potential of pillared-layered metal–organic frameworks of the DMOF-1 family for mechanical energy storage applications. In this work, we theoretically predict for the guest-free DMOF-1 a new contracted phase by exerting an external mechanical pressure of more than 200 MPa with respect to the stable phase at atmospheric pressure. The breathing transition is accompanied by a very large volume contraction of about 40%. The high transition pressures and associated volume changes make these materials highly promising with an outstanding mechanical energy work. Furthermore, we show that changing the nature of the metal allows to tune the behavior under mechanical pressure. The various phases were revealed by a combination of periodic density-functional theory calculations, force field molecular dynamics simulations and mercury intrusion experiments for DMOF-1(Zn) and DMOF-1(Cu). The combined experimental and theoretical approach allowed to discover the potential of these materials for new technological developments.

Published
2019
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10. A robust large-pore zirconium carboxylate metal–organic framework for energy-efficient water-sorption-driven refrigeration

Author

Christian Serre, Jérôme Marrot, William Shepard, Mégane Muschi, Mohammad Wahiduzzaman, Jong-San Chang, Charlotte Martineau-Corcos, Kyung Ho Cho, Antoine Tissot, Ji Sun Lee, Sujing Wang, Guillaume Maurin, Jaedeuk Park, Institut des Matériaux Poreux de Paris (IMAP ), Département de Chimie - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Conditions Extrêmes et Matériaux : Haute Température et Irradiation (CEMHTI), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université d'Orléans (UO), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), and Université d'Orléans (UO)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Chiller, Zirconium, Materials science, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, chemistry.chemical_element, Refrigeration, Sorption, 02 engineering and technology, Coefficient of performance, 010402 general chemistry, 021001 nanoscience & nanotechnology, 7. Clean energy, 01 natural sciences, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, chemistry.chemical_compound, Fuel Technology, Adsorption, chemistry, Chemical engineering, [CHIM]Chemical Sciences, Metal-organic framework, Carboxylate, 0210 nano-technology
Abstract

International audience; The discovery of more-efficient and stable water adsorbents for adsorption-driven chillers for cooling applications remains a challenge due to the low working capacity of water sorption, high regeneration temperature, low energy efficiency under given operating conditions and the toxicity risk of harmful working fluids for the state-of-the-art sorbents. Here we report the water-sorption properties of a porous zirconium carboxylate metal–organic framework, MIP-200, which features S-shaped sorption isotherms, a high water uptake of 0.39 g g−1 below P/P0 = 0.25, facile regeneration and stable cycling, and most importantly a notably high coefficient of performance of 0.78 for refrigeration at a low driving temperature (below 70 °C). A joint computational–experimental approach supports that MIP-200 may be a practical alternative to the current commercially available adsorbents for refrigeration when its water adsorption performance is combined with advantages such as the exceptional chemical and mechanical stability and the scalable synthesis that involves simple, cheap and green chemicals.

Published
2018
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11. Adsorption and separation of hydrocarbons by the metal organic framework MIL-101(Cr)

Author

Guillaume Toquer, Céline Shepherd, Jong-San Chang, Naseem A. Ramsahye, Lotfi Boudjema, Hichem Belarbi, Philippe Trens, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Dept Chem Engr, Univ. California, Santa Barbara, Dept Chem Engr, Nanomatériaux pour l'Energie et le Recyclage (LNER), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Sorbent, Chemistry, Elution, Inorganic chemistry, 02 engineering and technology, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Branching (polymer chemistry), 01 natural sciences, 0104 chemical sciences, Cyclic Hydrocarbons, Hexane, chemistry.chemical_compound, Colloid and Surface Chemistry, Adsorption, Metal-organic framework, Gas chromatography, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS
Abstract

The aim of this work is to study the adsorption of several hydrocarbons by MIL-101(Cr) in order to find trends in adsorption behavior and relate those to the physicochemical properties of the sorbates. The separation of saturated, unsaturated and cyclic hydrocarbons was investigated on MIL-101(Cr) by means of gas chromatography equipped with a filled column of the MOF. MIL-101(Cr), proved to be very efficient to separate mixtures of saturated, unsaturated or aromatic hydrocarbons. The influence of hydrocarbons branching is evaluated towards their separation. We found that linear hydrocarbons are eluted firstly in the case of the n -hexane isomers series. We also demonstrated that xylenes are partially separated by MIL-101: metaxylene and paraxylene being eluted together, before orthoxylene. MIL-101 behaves therefore as a shape selective material with respect to the isomers of n -hexane, or xylenes. This separation could be predicted by the Henry’s constants which are calculated from the adsorption isotherms of single components by MIL-101(Cr). It is then demonstrated that these Henry’s constants establish a new tool for predicting the separation efficiency of any sorbent.

Published
2017
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12. Synthesis Optimization, Shaping, and Heat Reallocation Evaluation of the Hydrophilic Metal-Organic Framework MIL-160(Al)

Author

Christian Serre, Nathalie Steunou, Emilie Courbon, U-Hwang Lee, Anastasia Permyakova, Anil H. Valekar, Georges Mouchaham, Marc Frère, Thomas Devic, Sujing Wang, Guy De Weireld, Farid Nouar, Jong-San Chang, Maame Affram, Oleksandr Skrylnyk, Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Univ Zurich, Inst Phys, CH-8057 Zurich, Switzerland, Thermodynamics, and FPMS

Subjects
Models, Molecular, Materials science, Hot Temperature, General Chemical Engineering, Pellets, Molecular Conformation, Nanotechnology, 02 engineering and technology, Chemistry Techniques, Synthetic, 010402 general chemistry, Thermal energy storage, 01 natural sciences, 7. Clean energy, Energy storage, Granulation, Organometallic Compounds, Environmental Chemistry, General Materials Science, Porosity, ComputingMilieux_MISCELLANEOUS, Sorption, Microporous material, 021001 nanoscience & nanotechnology, 0104 chemical sciences, General Energy, Chemical engineering, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Metal-organic framework, 0210 nano-technology, Hydrophobic and Hydrophilic Interactions, Aluminum
Abstract

The energy storage capacities of a series of water-stable porous MOFs, based on high valence metal cations (Al3+, Fe3+, Cr3+, Ti4+, Zr4+) and polycarboxylate linkers, have been evaluated in the typical conditions of seasonal energy storage devices. It turned out that the microporous hydrophilic Al-dicarboxylate MIL-160(Al) exhibits one of the best performance. To assess the properties of this material for space heating applications and on a laboratory pilot scale with an open reactor, a novel synthetic route involving safer, greener conditions was developed. This leads to MIL-160(Al) being produced on a 400 g scale and then shaped into pellets through a wet granulation method. This material exhibits a very high energy storage capacity for a physical sorption material (343 Wh/kg), which is in full agreement with the predicted value.

Published
2017
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13. Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO 2 Capture from Flue Gas in Metal-Organic Frameworks

Author

Dissegna, Stefano, Hardian, Rifan, Epp, Konstantin, Kieslich, Gregor, Coulet, Marie-Vanessa, Llewellyn, Philip, Fischer, Roland A., Chanut, Nicolas, Bourrelly, Sandrine, Kuchta, Bogdan, Serre, Christian, Chang, Jong-San, Wright, Paul A., Llewellyn, Philip L., ENERGIE (ENERGIE), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Univ Zurich, Inst Phys, CH-8057 Zurich, Switzerland, EaStCHEM School of Chemistry, University of St Andrews [Scotland], Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Ruhr Univ Bochum, Lehrstuhl Anorgan Chem 2, Organomet & Mat Chem, D-44801 Bochum, Germany, Ruhr Univ Bochum, Lehrstuhl Anorgan Chem 2, Organomet & Mat Chem, Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Institut d'Informatique et de Mathématiques Appliquées de Grenoble (IMAG), Université Joseph Fourier - Grenoble 1 (UJF)-Institut National Polytechnique de Grenoble (INPG)-Centre National de la Recherche Scientifique (CNRS), Korean Research Institute of Chemical Technology (KRICT), and Korean Research Institute of Chemical Technology

Subjects
Flue gas, General Chemical Engineering, Humidity, 02 engineering and technology, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, General Energy, Adsorption, chemistry, Chemical engineering, Environmental chemistry, Carbon dioxide, Environmental Chemistry, General Materials Science, Metal-organic framework, Sorption isotherm, 0210 nano-technology, Water vapor, ComputingMilieux_MISCELLANEOUS
Abstract

A simple laboratory-scale protocol that enables the evaluation of the effect of adsorbed water on CO2 uptake is proposed. 45 metal-organic frameworks (MOFs) were compared against reference zeolites and active carbons. It is possible to classify materials with different trends in CO2 uptake with varying amounts of pre-adsorbed water, including cases in which an increase in CO2 uptake is observed for samples with a given amount of pre-adsorbed water. Comparing loss in CO2 uptake between "wet" and "dry" samples with the Henry constant calculated from the water adsorption isotherm results in a semi-logarithmic trend for the majority of samples allowing predictions to be made. Outliers from this trend may be of particular interest and an explanation for the behaviour for each of the outliers is proposed. This thus leads to propositions for designing or choosing MOFs for CO2 capture in applications where humidity is present.

Published
2017
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14. Coadsorption of n-Hexane and Benzene Vapors onto the Chromium Terephthalate-Based Porous Material MIL-101(Cr) An Experimental and Computational Study

Author

Philippe Gonzalez, U-Hwang Lee, Philippe Trens, Naseem A. Ramsahye, Céline Shepherd, Hichem Belarbi, You-Kyong Seo, Jong-San Chang, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), and Korean Research Institute of Chemical Technology

Subjects
Materials science, Inorganic chemistry, Analytical chemistry, chemistry.chemical_element, [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Hexane, chemistry.chemical_compound, Chromium, General Energy, Adsorption, chemistry, Physical and Theoretical Chemistry, 0210 nano-technology, Benzene, Saturation (chemistry), Porosity
Abstract

International audience; The adsorption of n-hexane−benzene mixture onto a chromium terephtalate-based porous material (MIL-101(Cr)) has been studied experimentally and theoretically. The adsorption isotherms of the single components show that MIL-101(Cr) has a better affinity for benzene than for n-hexane. This is in good agreement with the enthalpies of adsorption determined at low coverage. Values of −68 kJ*mol−1 and −61 kJ*mol−1 were found for benzene and n-hexane, respectively. These are consistent with the simulated enthalpies of adsorption and also with the benzene/n-hexane selectivities which range between 2 and 3 depending on the equilibrium pressure. The saturation plateau obtained with nhexane is 30% lower than that obtained with the adsorption of benzene onto MIL-101(Cr). In the case of the mixture of n-hexane−benzene, the saturation plateau is located between those obtained after adsorption of the single components. This is an indication that the coadsorption of n-hexane and benzene does not occur at the expense of one component of the mixture. However, the kinetics of adsorption of the mixture shows that benzene is adsorbed preferentially at low coverage. This is consistent with the chromatographic separation of n-hexane−benzene mixture by MIL-101(Cr).

Published
2012
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15. MIL-100(V) – A mesoporous vanadium metal organic framework with accessible metal sites

Author

Thomas Devic, Christian Serre, Alexandre Vimont, Jong-San Chang, Fatma Mahjoubi, Alexandra Lieb, Hervé Leclerc, Ji Sun Lee, Irene Margiolaki, Marco Daturi, Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), European Synchrotron Radiation Facility (ESRF), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, and Roland, Pascal

Subjects
Materials science, Synchrotron X-ray powder diffraction, Inorganic chemistry, Vanadium, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, IR-spectroscopy, Adsorption, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, General Materials Science, Isostructural, Sorption, Porous framework, General Chemistry, Microporous material, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, Gas adsorption, chemistry, Mechanics of Materials, Physical chemistry, Metal-organic framework, 0210 nano-technology, Mesoporous material, Powder diffraction
Abstract

International audience; The large pore vanadium(III) trimesate MIL-100(V), i.e. V3O(H2O)(2)X[C9H3O6](2)center dot yH(2)O with x = (C9H5O6)(z)(-), y approximate to 3 and z approximate to 0.3, has been synthesized under hydrothermal conditions (MIL stands for Materials from Institute Lavoisier). Its structure, which crystallizes in the space group Fd-3m (No. 227) with a = 73.0286(2) angstrom, V= 389474.4(2) angstrom(3), exhibits a zeotype architecture with mesoporous cages of approx. 25 and 29 angstrom diameter, accessible through microporous windows of 5.5 and 8.9 angstrom diameter. Synchrotron X-ray powder diffraction analysis confirms its isostructural character with previously reported MIL-100(Cr, Fe, Al) solids. Its thermal stability under O-2 and N-2, up to 523 K (250 degrees C), is comparable to that of MIL-100(Fe). Preliminary gas adsorption experiments and in situ IR-spectroscopy after NO exposure reveal that MIL-100(V) combines high sorption capacities and co-ordinatively unsaturated vanadium sites in different oxidation states (+III and +IV). With these properties this material could be a promising candidate for specific sorption or redox catalytic applications. (C) 2011 Elsevier Inc. All rights reserved.

Published
2012
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16. Observing the Effects of Shaping on Gas Adsorption in Metal Organic Frameworks

Author

Nicolas, Chanut, Wiersum, Andrew, Lee, U-Hwang, Kyu Hwang, Young, Ragon, Florence, Chevreau, Hubert, Bourrelly, Sandrine, Kuchta, Bogdan, Chang, Jong-San, Christian, Serre, Philip L., Llewellyn, Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.MATE]Chemical Sciences/Material chemistry
Abstract

International audience; A series of four micro- or mesoporous metal-organic frameworks [UiO-66(Zr), UiO-66(Zr)_NH2, MIL-100(Fe), MIL-127(Fe)] were synthesized in powder form and pelletized in the form of spheres by using a polyvinyl-based binder. The effect of pelletization on the adsorption of a series of gasses (N-2, CO, CO2, CH4, C2H6, C3H8, C3H6, C4H10) at 303 K was evidenced in the adsorption isotherms and the enthalpies of adsorption measured by using microcalorimetric analysis. As expected, up-takes of gas per gram of material were lower for the spheres than for the powder. However, taking into account the bulk density, this tendency was inverted, suggesting that the spherical materials are of distinct interest for gas-based applications. Nevertheless, other effects including partial pore restriction and active site "protection" may equally be evidenced for some pelletized materials, suggesting that the polyvinyl binder may play a more complex role.

Published
2016
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17. MOFs as highly selective catalytic materials

Author

Daturi, Marco, Philippe, Bazin, Blasin-Aube, Vanessa, Alexandre, Vimont, Yoon, J.W., Chang, J.S., Christian, Serre, Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut des Matériaux Poreux de Paris (IMAP ), Département de Chimie - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), and Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, [CHIM.MATE]Chemical Sciences/Material chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2015

18. The Structure of the Aluminum Fumarate Metal-Organic Framework A520

Author

Jong-San Chang, Thomas Devic, Farid Nouar, Bart Bueken, Paul Fabry, Ben Van de Voorde, Naseem A. Ramsahye, Kyoung Ho Cho, Clement Le Guillouzer, Elsa Alvarez, Charlotte Martineau, Christian Serre, Francis Taulelle, Marco Daturi, Nathalie Guillou, Dirk De Vos, Guillaume Maurin, Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre for Surface Chemistry and Catalysis, Catholic University of Leuven - Katholieke Universiteit Leuven (KU Leuven), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), and Normandie Université (NU)

Subjects
Chemistry, 010405 organic chemistry, Analytical chemistry, Infrared spectroscopy, chemistry.chemical_element, General Chemistry, Nuclear magnetic resonance spectroscopy, General Medicine, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Aluminium, X-ray crystallography, [CHIM]Chemical Sciences, Metal-organic framework, Thermal analysis, Powder diffraction, ComputingMilieux_MISCELLANEOUS, Nuclear chemistry
Abstract

The synthesis of the commercially available aluminum fumarate sample A520 has been optimized and its structure analyzed through a combination of powder diffraction, solid-state NMR spectroscopy, molecular simulation, IR spectroscopy, and thermal analysis. A520 is an analogue of the MIL-53(Al)-BDC solid, but with a more rigid behavior. The differences between the commercial and the optimized samples in terms of defects have been investigated by in situ IR spectroscopy and correlated to their catalytic activity for ethanol dehydration.

Published
2015
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19. Adsorption and separation of xylene isomers vapors onto the chromium terephthalate-based porous material MIL-101(Cr): An experimental and computational study

Author

Naseem A. Ramsahye, Philippe Trens, Jong-San Chang, You-Kyong Seo, Philippe Gonzalez, Hichem Belarbi, U-Hwang Lee, Céline Shepherd, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, and Institutional Research Program (KRICT & ISTK, KK-1301-F0) - International Collaboration Program of Korea (KICOS/NRF, NRF-2012K1A3A7A03307887)

Subjects
Inorganic chemistry, Analytical chemistry, Stacking, chemistry.chemical_element, 02 engineering and technology, Xylenes, MIL-101, 010402 general chemistry, 01 natural sciences, Separation, Chromium, chemistry.chemical_compound, Adsorption, General Materials Science, Porosity, MOF, Chemistry, Xylene, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Chromatographic separation, Mechanics of Materials, 0210 nano-technology, Saturation (chemistry)
Abstract

International audience; The adsorption of the xylene mixture onto MIL-101(Cr) has been studied experimentally and theoretically. The adsorption isotherms of the xylene isomers show a high affinity for each isomer with MIL- 101(Cr). This is in good agreement with the enthalpies of adsorption extrapolated at zero coverage, 75 kJ mol 1, 68 kJ mol 1 and 64 kJ mol 1 for o-, m- and p-xylene respectively. The order of these values is consistent with that obtained by the computer simulations. The saturation plateau obtained with p-xylene is higher than that obtained with the adsorption of o- or m-xylene onto MIL-101(Cr). This was discussed in terms of stacking in the cavities of MIL-101(Cr). The filling of the small cavities of MIL-101(Cr) was found more difficult in the case of m-xylene which was interpreted by a weaker interaction with the cavities walls. The chromatographic separation of the xylene mixture was consistent with these results. Different retention times could be found, agreeing the different enthalpies of adsorption for the different isomers. o-Xylene was successfully separated from the xylene mixture.

Published
2014
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20. N/S-Heterocyclic Contaminant Removal from Fuels by the Mesoporous Metal-Organic Framework MIL-100: The Role of the Metal Ion

Author

Frederik Vermoortele, Marco Daturi, Isabelle Beurroies, Ji Sun Lee, Patricia Horcajada, Jean-Claude Lavalley, Mohammed Boulhout, Ben Van de Voorde, Denise Paula da Cunha, Dirk De Vos, Jong-San Chang, Alexandre Vimont, Emma K. Gibson, Roland, Pascal, Laboratoire Chimie Provence (LCP), Université de Provence - Aix-Marseille 1-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Laboratoire catalyse et spectrochimie (LCS), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), and Normandie Université (NU)

Subjects
Fossil Fuels, Hydrogen, Surface Properties, Iron, Inorganic chemistry, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, Metal, Colloid and Surface Chemistry, Adsorption, Heterocyclic Compounds, [CHIM] Chemical Sciences, Organometallic Compounds, Molecule, [CHIM]Chemical Sciences, Particle Size, Indole test, Ions, Molecular Structure, Vanadium, General Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, chemistry, Metals, visual_art, visual_art.visual_art_medium, Metal-organic framework, Particle size, 0210 nano-technology, Mesoporous material, Porosity, Aluminum
Abstract

International audience; The influence of the metal ion in the mesoporous metal trimesate MIL-100(Al3+, Cr3+, Fe3+, V3+) on the adsorptive removal of N/S-heterocyclic molecules from fuels has been investigated by combining isotherms for adsorption from a model fuel solution with microcalorimetric and IR spectroscopic characterizations. The results show a clear influence of the different metals (Al, Fe, Cr, V) on the affinity for the heterocyclic compounds, on the integral adsorption enthalpies, and on the uptake capacities. Among several factors, the availability of coordinatively unsaturated sites and the presence of basic sites next to the coordinative vacancies are important factors contributing to the observed affinity differences for N-heterocyclic compounds. These trends were deduced from IR spectroscopic observation of adsorbed indole molecules, which can be chemisorbed coordinatively or by formation of hydrogen bonded species. On the basis of our results we are able to propose an optimized adsorbent for the deep and selective removal of nitrogen contaminants out of fuel feeds, namely MIL-100(V).

Published
2013

21. Discovering the Active Sites for C3 Separation in MIL-100(Fe) by Using Operando IR Spectroscopy

Author

Wuttke, Stefan, Bazin, Philippe, Vimont, Alexandre, Serre, Christian, Seo, You-Kyong, Hwang, Young Kyu, Chang, Jong-San, Ferey, Gerard, Daturi, Marco, Roland, Pascal, Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Korean Research Institute of Chemical Technology (KRICT), and Korean Research Institute of Chemical Technology

Subjects
reaction mechanisms, IR spectroscopy, active sites, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, metal-organic frameworks, hydrocarbon separation
Abstract

International audience; A reducible MIL-100(Fe) metalorganic framework (MOF) was investigated for the separation of a propane/propene mixture. An operando methodology was applied (for the first time in the case of a MOF) in order to shed light on the separation mechanism. Breakthrough curves were obtained as in traditional separation column experiments, but monitoring the material surface online, thus providing evidences on the adsorption sites. The qualitative and quantitative analyses of FeII and, to some extent, FeIII sites were possible, upon different activation protocols. Moreover, it was possible to identify the nature and the role of the active sites in the separation process by selective poisoning of one family of sites: it was clearly evidenced that the unsaturated FeII sites are mainly responsible for the separation effect of the propane/propene mixture, thanks to their affinity for the unsaturated bonds, such as the C?C entities in propene. The activity of the highly concentrated FeIII sites was also highlighted.

Published
2012

22. Energy-efficient dehumidification over hierachically porous metal-organic frameworks as advanced water adsorbents

Author

Young Kyu Hwang, Stefan Wuttke, Jong San Chang, Gérard Férey, Christian Serre, Philippe Bazin, Chul Ho Jun, Alexandre Vimont, Ji Woong Yoon, You Kyong Seo, Philip L. Llewellyn, Ji Sun Lee, Marco Daturi, Sandrine Bourrelly, Patricia Horcajada, Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Études des Structures, des Processus d’Adaptation et des Changements de l’Espace (ESPACE), Université Nice Sophia Antipolis (... - 2019) (UNS), COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-Avignon Université (AU)-Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Nice Sophia Antipolis (1965 - 2019) (UNS), and Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Desiccant, Materials science, adsorbents, Time Factors, Adsorption, Waste heat, Organometallic Compounds, [CHIM]Chemical Sciences, General Materials Science, metal carboxylates, Process engineering, metal-organic frameworks, dehumidification, business.industry, Mechanical Engineering, Water, Humidity, Energy consumption, Solar energy, Mechanics of Materials, Environmental chemistry, business, Porosity, Water vapor, Thermal energy, Efficient energy use
Abstract

Water sorption technologies are widely used commercially in many contexts, including industrial or indoor desiccant applications such as desiccant dehumidifiers, gas dryers, adsorptive air conditioning systems, fresh water production, adsorption heat transformation, etc.[1] In recent years, the potential for energy savings through improved efficiency has received increased attention, particularly as low-grade thermal energy or solar energy could be utilized. Currently, silica gel and zeolites are widely utilized commercially, often formed into corrugated honeycomb rotors.[1] As these sorbents typically must be heated above 150 °C during the desorption step, these sorbents are far from ideal in terms of energy consumption. There are additional issues with the level of dehumidification that these materials are able to achieve.[1] Improved energy efficiency requires advanced water adsorbents that can be regenerated together with the removal of a large amount of water vapor from humid conditions.[1] If such materials could operate at or below 80 °C, they could utilize readily available waste heat, leading to further energy savings. Among the existing classes of porous solids, crystalline metal–organic frameworks (MOFs)[2] are currently of great

Published
2011

23. Controlled reducibility of a metal-organic framework with coordinatively unsaturated sites for preferential gas sorption

Author

Patricia Horcajada, Christian Serre, Alexandre Vimont, Young Kyu Hwang, Philippe Bazin, Alírio E. Rodrigues, Stefan Wuttke, Marco Daturi, Jong-San Chang, Philip L. Llewellyn, Gérard Férey, Emily Bloch, Hervé Leclerc, Ji Woong Yoon, Jean-Marc Greneche, You-Kyong Seo, Roland, Pascal, Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Tsinghua University [Beijing] (THU), Laboratoire catalyse et spectrochimie (LCS), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de physique de l'état condensé (LPEC), Le Mans Université (UM)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC), and Centre National de la Recherche Scientifique (CNRS)-Le Mans Université (UM)

Subjects
Chemistry, 010405 organic chemistry, Iron, Inorganic chemistry, Sorption, 02 engineering and technology, General Chemistry, General Medicine, 021001 nanoscience & nanotechnology, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, Metal-organic framework, 0210 nano-technology, Porous medium, metal-organic frameworks, porous materials, gas sorption, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2010

24. How Water Fosters a Remarkable 5-Fold Increase in Low-Pressure CO2 Uptake within Mesoporous MIL-100(Fe)

Author

Young Kyu Hwang, Florence Ragon, Christian Serre, Estelle Soubeyrand-Lenoir, Christelle Vagner, Ji Woong Yoon, Jong-San Chang, Philip L. Llewellyn, Philippe Bazin, Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC), Laboratoire Matériaux Optiques, Photonique et Systèmes (LMOPS), CentraleSupélec-Université de Lorraine (UL), Ecole Nationale Supérieure d'Art et de Design [Dijon] (ENSA), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Korean Research Institute of Chemical Technology (KRICT), Korean Research Institute of Chemical Technology, Roland, Pascal, and Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Inorganic chemistry, Enthalpy, 02 engineering and technology, General Chemistry, Microporous material, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Biochemistry, Catalysis, 0104 chemical sciences, chemistry.chemical_compound, Colloid and Surface Chemistry, Adsorption, chemistry, [CHIM] Chemical Sciences, Carbon dioxide, [CHIM]Chemical Sciences, Relative humidity, Solubility, 0210 nano-technology, Mesoporous material, Water vapor
Abstract

International audience; The uptake and adsorption enthalpy of carbon dioxide at 0.2 bar have been studied in three different topical porous MOF samples, HKUST-1, UiO-66(Zr), and MIL-100(Fe), after having been pre-equilibrated under different relative humidities (3, 10, 20, 40%) of water vapor. If in the case of microporous UiO-66, CO2 uptake remained similar whatever the relative humidity, and correlations were difficult for microporous HKUST-1 due to its relative instability toward water vapor. In the case of MIL-100(Fe), a remarkable 5-fold increase in CO2 uptake was observed with increasing RH, up to 105 mg g(-1) CO2 at 40% RH, in parallel with a large decrease in enthalpy measured. Cycling measurements show slight differences for the initial three cycles and complete reversibility with further cycles. These results suggest an enhanced solubility of CO2 in the water-filled mesopores of MIL-100(Fe).

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