A5000425383- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Covalent Organic Framework Applications
- Nanomaterials for catalytic reactions
- Polyoxometalates: Synthesis and Applications
- Asymmetric Hydrogenation and Catalysis
- Chemical Synthesis and Reactions
- Machine Learning in Materials Science
- Calcium Carbonate Crystallization and Inhibition
- Innovative Microfluidic and Catalytic Techniques Innovation
- Bone Tissue Engineering Materials
- Carbon dioxide utilization in catalysis
- Zeolite Catalysis and Synthesis
- Collagen: Extraction and Characterization
- Advanced Nanomaterials in Catalysis
- nanoparticles nucleation surface interactions
- Advanced NMR Techniques and Applications
- Nanocluster Synthesis and Applications
- Supramolecular Self-Assembly in Materials
- Molecular Sensors and Ion Detection
- Gold and Silver Nanoparticles Synthesis and Applications
- Mesoporous Materials and Catalysis
- Crystallography and molecular interactions
- Advanced Photocatalysis Techniques
Parc Científic de la Universitat de València
2018-2025
Universitat de València
2018-2025
ShanghaiTech University
2023
Instituto de Física Corpuscular
2019
Institut Català d'Investigació Química
2012-2017
Institute of Science and Technology
2017
Observatori de l'Ebre
2017
Shanghai Institute for Science of Science
2017
Barcelona Institute for Science and Technology
2017
University College London
2008-2013
Abstract Selective hydrogenations lay at the heart of many industrial processes. The archetypal catalysts for this class reactions are generally prepared by ‘metal poisoning’ strategies: active metal is protected and selectively deactivated with various compounds. This approach has been applied decades, limited understanding. Low product selectivity presence toxic elements in catalyst pose severe constraints utilization these materials future. Thus, to develop more sustainable catalysts,...
Though generally considered insulating, recent progress on the discovery of conductive porous metal-organic frameworks (MOFs) offers new opportunities for their integration as electroactive components in electronic devices. Compared to classical semiconductors, these hybrids combine crystallinity inorganic materials with easier chemical functionalization and processability. Still, future development depends ability produce high-quality films fine control over orientation, crystallinity,...
Density functional theory simulations including dispersion provide an atomistic description of the role different compounds in synthesis gold-nanorods. Anisotropy is caused by formation a complex between surfactant, bromine, and silver that preferentially adsorbs on some facets seeds, blocking them from further growth. In turn, nanorod structure driven perferential adsorption which induces appearance open {520} lateral facets.
Abstract Site modification and isolation through selective poisoning comprise an effective strategy to enhance the selectivity of palladium catalysts in partial hydrogenation triple bonds acetylenic compounds. The recent emergence supported hybrid materials matching stereo‐ chemoselectivity classical Lindlar catalyst holds promise revolutionize palladium‐catalyzed hydrogenations, will benefit from in‐depth understanding these new materials. In this work, we compare performance bare,...
Seed-mediated growth is the most efficient methodology to control size and shape of colloidal metal nanoparticles. In this process, final nanocrystal defined by crystalline structure initial seed as well presence ligands other additives that help stabilize certain crystallographic facets. We analyze here mechanism in aqueous solution silver shells on presynthesized gold nanoparticles displaying various well-defined structures morphologies. A thorough three-dimensional electron microscopy...
Conductive metal-organic frameworks are opening new perspectives for the use of these porous materials applications traditionally limited to more classical inorganic materials, such as their integration into electronic devices. This has enabled development chemiresistive sensors capable transducing presence specific guests an electrical response with good selectivity and sensitivity. By combining experimental data computational modelling, a possible origin underlying mechanism this...
Selective separation of enantiomers is a substantial challenge for the pharmaceutical industry. Chromatography on chiral stationary phases standard method, but at very high cost industrial-scale purification due to phases. Typically, these materials are poorly robust, expensive manufacture, and often too specific single desired substrate, lacking desirable versatility across different analytes. Here, we disclose porous, robust homochiral metal–organic framework (MOF), TAMOF-1, built from...
The chemistry of metal–organic frameworks (MOFs) relies on the controlled linking organic molecules and inorganic secondary building units to assemble an unlimited number reticular frameworks. However, design porous solids with chemical stability still remains limited carboxylate or azolate groups. There is a timely opportunity develop new synthetic platforms that make use unexplored metal binding groups produce metal–linker joints hydrolytic stability. Living organisms siderophores (iron...
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...
Most developments in the chemistry and applications of metal-organic frameworks (MOFs) have been made possible thanks to value reticular guiding unlimited combination organic connectors secondary building units (SBUs) into targeted architectures. However, development new titanium-frameworks still remains limited by difficulties controlling formation persistent Ti-SBUs with predetermined directionality amenable isoreticular approach. Here we report synthesis a mesoporous Ti-MOF displaying...
The use of Metal–Organic Frameworks as crystalline matrices for the synthesis multiple component or multivariate solids by combination different linkers into a single material has emerged versatile route to tailor properties single-component phases even access new functions. This approach is particularly relevant Zr6-MOFs due synthetic flexibility this inorganic node. However, majority materials are isolated polycrystalline solids, which not ideal decipher spatial arrangement parent and...
Abstract Changing the perception of defects as imperfections in crystalline frameworks into correlated domains amenable to chemical control and targeted design might offer opportunities for porous materials with superior performance or distinctive behavior catalysis, separation, storage, guest recognition. From a standpoint, establishment synthetic protocols adapted generation growth disorder is crucial consider defect engineering practicable route towards adjusting framework function. By...
In view of the importance hydroxyapatite/collagen composite both natural bone tissue and in synthetic biomaterials, we have investigated interaction three constituent amino acids collagen matrix with two major hydroxyapatite surfaces. We employed electronic structure techniques based on density functional theory to study a range different binding modes glycine, proline, hydroxyproline at (0001) (011̅0) performed full geometry optimizations surfaces adsorbed acid molecules obtain optimum...
This contribution targets the first comprehensive understanding of next-generation catalyst for nitroarene hydrogenation, featuring ligand-capped 2 nm platinum nanoparticles (Pt-HHDMA, HHDMA: hexadecyl(2-hydroxyethyl)dimethylammonium dihydrogen phosphate) deposited on carbon. Fundamental questions related to structure, properties, and mechanistic fingerprints metal–organic interphase hybrid system were addressed through a battery advanced characterization methods theoretical calculations....
We have used molecular dynamics simulations to investigate the early processes in nucleation of hydroxyapatite at a collagen template, by immersing triple-helical molecule stoichiometric solution Ca2+, PO43–, and OH– ions, where we observed formation calcium phosphate clusters template. Electrostatic attractions were prevalent between ions oxygen atoms glycine hydroxyproline residues, which starting point for clusters. Some form hydrogen-bonds with hydroxy groups whereas most stay solution,...
The shape control for Pt nanoparticles on HCl was investigated and a new description concave nanostructures derived.
Secondary phosphine oxides (SPOs) can be used as ligands to stabilize catalytically active gold nanoparticles (AuNPs). These materials are and very selective in the chemoselective hydrogenation of acrolein other α,β-unsaturated aldehydes, but origin activity remains elusive. Here, by means density functional theory, we identify a cooperative effect at AuNP–SPO interface that enables heterolytic cleavage H2 molecule its kinetically favorable concerted addition C═O bond (in transfer...
Reticular chemistry has boosted the design of thousands metal and covalent organic frameworks for unlimited chemical compositions, structures, sizable porosities. The ability to generate porous materials at will on basis geometrical concepts is responsible rapid growth field increasing number applications derived. Despite their promising features, synthesis targeted homo- heterometallic titanium-organic amenable these principles relentlessly limited by high reactivity this in solution that...
Density functional theory calculations were applied to investigate the binding of four peptide strands, which are important in collagen protein, bone and tooth mineral hydroxyapatite: amphiphilic PRO-HYP-GLY HYP-PRO-GLY, hydrophobic PRO-LYS-GLY PRO-HYL-GLY. The particular sequences chosen for their different groups, containing (i) hydrophobic; (ii) uncharged polar; (iii) charged polar side thus allowing direct comparison general effect these carboxylic acid amine as well hydroxylation...
Many common density functional theory methods used in the study of adsorption on metals lack dispersion contributions. Formulations like random phase approximations would mitigate this error, but they are computationally too expensive. Therefore, semiempiric treatments based coefficients turn out to be a practical solution. However, parameters derived for atoms and molecules not easily transferable solids. In case metals, cause severe overbinding as screening is properly taken into...
Supported Ru-HHDMA nanoparticles are superior catalysts for the continuous-flow hydrogenation of levulinic acid to γ-valerolactone due bifunctional nature metal–ligand interface.
HHDMA-modified Pd catalysts exhibit enhanced activity in the hydrogenation of alkynes, nitriles, and carbonyls with increasing HHDMA coverage due to different conformations adopted by ligand.