A5015606007- Zeolite Catalysis and Synthesis
- Metal-Organic Frameworks: Synthesis and Applications
- X-ray Diffraction in Crystallography
- Covalent Organic Framework Applications
- Crystallization and Solubility Studies
- Advanced Photocatalysis Techniques
- Chemical Synthesis and Characterization
- Glass properties and applications
- Mesoporous Materials and Catalysis
- Clay minerals and soil interactions
- Advanced NMR Techniques and Applications
- Solid-state spectroscopy and crystallography
- Catalytic Processes in Materials Science
- Crystal Structures and Properties
- Catalysis and Oxidation Reactions
- Extraction and Separation Processes
- Material Dynamics and Properties
- Polyoxometalates: Synthesis and Applications
- Gas Sensing Nanomaterials and Sensors
- Ferroelectric and Piezoelectric Materials
- Advanced oxidation water treatment
- Nonlinear Optical Materials Research
- Magnetism in coordination complexes
- Inorganic Chemistry and Materials
- Machine Learning in Materials Science
Universidad Pablo de Olavide
2015-2025
Federal Institute For Materials Research and Testing
2025
University of Havana
2002-2018
LG Chem (South Korea)
2015
Natural (Czechia)
2015
IVI Sevilla Clinic
2015
University of Guelph
2009-2010
University of Matanzas
2010
University College London
2006-2009
Institut Lavoisier de Versailles
2009
The targeted design and simulation of a new family zeolitic metal-organic frameworks (MOFs) based on benzenedicarboxylate (BDC) as the ligand epsilon-type Keggin polyoxometalates (POMs) building units, named here Z-POMOFs, have been performed. A key feature is use analogy between connectivity silicon in dense minerals zeolites with that POMs capped Zn(II) ions. Handling epsilon-Keggin block, selection 21 zeotype structures, together series were constructed their relative stabilities...
We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those hypothetical porous ZIFs. show that ZIFs decreases increasing density, in a similar fashion alumino-silicate zeolites, but more complex landscape. The computational evaluation stability is useful search for viable synthesis targets. Our results suggest number hitherto undiscovered nanoporous topologies should be amenable (CAN, ATN) and even most open framework types...
The widespread emissions of toxic gases from fossil fuel combustion represent major welfare risks. Here we report the improvement selective sulfur dioxide capture flue gas isoreticular nickel pyrazolate metal organic frameworks through sequential introduction missing-linker defects and extra-framework barium cations. results feasibility defect pore engineering carried out are quantified a combination dynamic adsorption experiments, X-ray diffraction, electron microscopy density functional...
Computer simulations show that iron substitution at the octahedral centres of porphyrin-based metal–organic frameworks leads to optimal band structures for photocatalysis.
Abstract We report a new family of titanium–organic frameworks that enlarges the limited number crystalline, porous materials available for this metal. They are chemically robust and can be prepared as single crystals at multi‐gram scale from multiple precursors. Their heterometallic structure enables engineering their photoactivity by metal doping rather than linker functionalization. Compared to other methodologies based on post‐synthetic metallation MOFs, our approach is well‐fitted...
Density functional theory calculations reveal that the electronic structure of a family porphyrin-based metal–organic frameworks is suitable for photocatalysis water splitting and carbon dioxide reduction reactions.
Abstract Tuning the electronic structure of metal–organic frameworks is key to extending their functionality photocatalytic conversion absorbed gases. Herein we discuss how band edge positions in zeolitic imidazolate (ZIFs) can be tuned by mixing different imidazole‐based linkers within same structure. We present alignment for a number known and hypothetical Zn‐based ZIFs with respect vacuum level. Structures single type linker exhibit relatively wide gaps; however, low‐lying conduction...
This work shows the synthesis and reaction monitoring of different ZIF-7/8 core–shells their application in MMMs for CO<sub>2</sub>separation.
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design introduced here for the first time, use of MOFs as platforms controlling devices that can operate negative, zero positive regimes. detailed computer simulation study, based on molecular dynamics, presented to support targeted application. MOF-5 has been selected model material along with three molecules similar size known differences terms nature host--guest...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAn Elementary Picture of Dielectric Spectroscopy in Solids: Physical BasisAdolfo Delgado , Mario F. García-Sánchez Jean-Claude M'Peko A. Rabdel Ruiz-Salvador Geonel Rodríguez-Gattorno Yuri Echevarría and Froilan Fernández-Gutierrez View Author Information Institute Biomedical Engineering, Polytechnical School Montreal, PQ, Canada H3C 3A7 Materials Reagents (IMRE), University Havana, Cuba 10400 Higher Pedagogical Institute, "E. J. Varona", Faculty...
We investigate here a new family of zeolitic Metal Organic Frameworks (MOFs) based on imidazole (im) as the ligand and epsilon-type Keggin PolyOxoMetalates (POMs) building units. The POM used in this study is epsilon-{PMo(12)O(40)} isomer capped by four Zn(ii) ions (noted epsilon-Zn) tetrahedral coordination. describe our methods to first construct then evaluate stability hypothetical 3-D POMOFs possessing network, typified dense silica polymorphs zeotypes referred Z-POMOFs. use analogy...
Four coordination networks based on the {ε-PMoV8MoVI4O40(OH)4Zn4} Keggin unit (εZn) have been synthesized under hydrothermal conditions. (TBA)3{PMoV8MoVI4O36(OH)4Zn4}[C6H4(COO)2]2 (ε(isop)22) is a 2D material with monomeric εZn units connected via 1,3 benzenedicarboxylate (isop) linkers and tetrabutylammonium (TBA) counter-cations lying between planes. In (TPA)3{PMoV8MoVI4O37(OH)3Zn4}[C6H3(COO)3] (TPA[ε(trim)]∞∞), 1D inorganic chains formed by connection of POMs, Zn–O bonds, are linked 1,3,5...
Molecular valves are becoming popular for potential biomedical applications. However, little is known concerning their performance in energy and environmental areas. Zeolite RHO shows unique pore deformations upon changes hydration, cation siting, type, or temperature-pressure conditions. By varying the level of distortion double eight-rings, it possible to control adsorption properties, which confer a molecular valve behavior this material. We have employed interatomic potentials-based...
Ge substitution for Si in zeolites containing double-four-membered rings is far more complex than thought.
Zeolite stability, in terms of lattice energy, is revisited from a crystal-chemistry point view. A linearized equation relates the zeolite energy using simple structural data readily available experiments or modeling. The holds for large range energies, up to 3 eV per tetrahedron with respect quartz, and has been validated internally via two machine learning automatic procedures fitting/reference partitions externally recently synthesized zeolites. approach certain locating those zeolites...
In this study, ZIF-8 MOF nanocrystals were synthesized and post-synthetically modified by applying different cation exchange strategies. Addition of cadmium nitrate in either methanol or DMF followed magnetic stirring gentle heating led to the incorporation a small amount Cd (II) ions into crystal structure most cases, as clearly demonstrated several characterization techniques including PXRD, SEM-EDS FT-IR. This novel doped material exhibits high fluorescence with maximum emission...
UPO-3 MOF exhibits high photocatalytic activity under visible light for water decontamination.
This research aims to understand the experimental results on high selectivity of Pb2+ removal over Cd2+ in natural and dealuminated rich-clinoptilolite. For this purpose, we have considered Density Functional Theory (DFT)-based simulated annealing (SA) sorption from aqueous solution. The dealumination process clinoptilolite (Nat-CLI) was done by H2SO4 solutions at different concentrations (0.1-1.0 M). show that maximum capacity (q,max) varied 224.554 × 10-3 53.827 meq/g, between 39.044...
The potential of hypervalent metals in MOFs for catalysis remains underexplored. This work presents a novel Fe-doped ZIF-7-III MOF (UPO-4) that stabilizes ferryl species, demonstrating promising photocatalytic activity water treatment applications.
To find optimal porous materials for adsorption-based separations is a challenging task due to the extremely large number of possible pore topologies and compositions. New material classes such as Metal Organic Frameworks (MOFs) are emerging, hope replace traditionally used zeolites. Computational screening offers relatively fast searching candidate structures well side-by-side comparisons between families. This work pioneering at examining families comprised by experimentally known zeolites...