Kat8 OR MOF OR Myst1

With the specter of accelerating climate change, securing access to potable water has become a critical global challenge. Atmospheric water harvesting (AWH) through metal-organic frameworks (MOFs) emerges as one of the promising solutions. The standard numerical methods applied for rapid and efficient screening for optimal sorbents face significant limitations in the case of water adsorption (slow convergence and inability to overcome high energy barriers). To address these challenges, we employed grand canonical transition matrix Monte Carlo (GC-TMMC) methodology and proposed an efficient interpolation scheme that significantly reduces the number of required simulations while maintaining accuracy of the results...

Metal-organic frameworks (MOFs) offer an interesting opportunity for catalysis, particularly for metal-nitrogen-carbon (M-N-C) motifs by providing an organized porous structural pattern and well-defined active sites for the oxygen reduction reaction (ORR), a key need for hydrogen fuel cells and related sustainable energy technologies. In this work, we leverage electrochemical testing with computational models to study the electronic and structural properties in the MOF systems and their relationship to ORR activity and stability based on dual transitional metal centers...

Flexible metal-organic frameworks (MOFs) have attracted much attention as selective gas adsorption and storage. This report describes boron doping in zeolitic imidazolate framework-7 (B-ZIF-7), which exhibits reversible phase transition during CO2 adsorption/desorption. We have successfully prepared B-ZIF-7 coordination networks using boron-bridged benzimidazolate (B(bim)4 - ) as organic ligands. Powder X-ray diffraction (PXRD) measurements and infrared spectroscopy revealed that B-ZIF-7 has a crystal structure similar to that of ZIF-7 while containing boron bridging in the coordination network...

Recent studies have shown that metal-organic frameworks (MOFs) have potential as thermoelectric materials, and the topic has received increasing attention. The main motivation for this project is to further our knowledge of thermoelectric properties in MOFs and find which available self-consistent-charge density functional tight binding (SCC-DFTB) method can best predict (at least trends in) the electronic properties of MOFs at a lower computational cost than standard density functional theory (DFT). In this work, the electronic properties of monolayer, serrated, AA-stacked, and/or AB-stacked Zn3 C6 O6 , Cd3 C6 O6 , Zn-NH-MOF─for which no previous calculations of thermoelectric performance exist─and Ni3 (HITP)2 MOFs are modeled with DFT-PBE, DFT-HSE06, GFN1-xTB, GFN2-xTB, and DFTB-3ob/mio...

Metal-organic frameworks (MOF) hold great promise for CO2 adsorption due to their high surface areas, tunable pore sizes, and the ability to modify their chemical properties to enhance CO2 affinity. MOFs tagged with functional groups either at linker or metal sites have shown improved CO2 uptake capacity and selectivity. This study focuses on investigating the potential of selective CO2 adsorption using amino functionalization of linker forming Ce-UiO-66. The physicochemical properties and characteristics of MOFs to determine the degree of amino functionalization and structural stability were examined using powder X-ray diffraction (PXRD), Fourier transformer infra-red (FTIR), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and N2 porosimetry and specific surface area (BET)...

Metal-organic frameworks (MOFs) are utilized as nanocarriers to enhance the efficiency of chemotherapy drugs, including cisplatin, which exhibit limitations such as side effects and resistance mechanisms. To evaluate the role of MOFs, we employed a molecular dynamics simulation, which, unlike other experiments, is cost-effective, less dangerous, and provides accurate results. Furthermore, we conducted molecular docking simulations to understand the interaction between cisplatin and MOF, as well as their internal interactions and how they bind to each other...

A regioselective enzyme-catalyzed system is selected for the synthesis of 1,3,5-trisubstituted pyrazole derivatives by adding phenyl hydrazines, nitroolefins, and benzaldehydes. The reaction is performed in a one-pot vessel with a yield ranging from 49 to 90%. TLL@MMI, immobilized Thermomyces lanuginosus lipase (TLL) on a multivariate of MOF-5/IRMOF-3 (MMI), showed good performance for the catalysis of this reaction. The prepared biocatalyst was characterized by FTIR, XRD, SEM, and EDX. The thermal and solvent stability of TLL@MMI was investigated in MeOH and EtOH after 24 h incubation...

Metal-organic frameworks (MOFs) are a class of hybrid inorganic-organic materials with typical porous structures and a unique morphology. Due to their diversity, they are extensively used in a wide range of applications such as environmental, catalysis, biomedicine, etc. In this study, a novel cobalt-based MOF modified with tannic acid (Co-TPA/TA) (TPA: terephthalic acid; TA: tannic acid) as a promising material for antimicrobial agents was synthesized and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy with energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, inductively coupled plasma-optical emission spectrometry, and thermogravimetric analysis and compared with an as-synthesized cobalt-based framework...

BACKGROUND: Dihydroartemisinin (DHA) has emerged as a promising candidate for anticancer therapy. However, the application of DHA in clinics has been hampered by several limitations including poor bioavailability, short circulation life, and low solubility, significantly restricting its therapeutic efficacy and leading to notable side effects during the treatment. PURPOSE: We present DHA-loaded zeolitic imidazolate framework-8 (D-ZIF) with controllable and targeted DHA release properties, leading to enhanced antitumor effects while reducing potential side effects...

Ascorbic acid (AA), dopamine (DA), and uric acid (UA) are important biomarkers for the clinical screening of diseases. However, the simultaneous determination of these three analytes is still challenging. Herein, we report a facile metal-organic framework (MOF)-derived method to synthesize a cobalt phosphide (Co2 P) hybrid for the simultaneous electrochemical detection of AA, DA and UA. The introduction of highly dispersed Co2 P nanoparticles onto a P, N-doped porous carbon matrix is responsible for providing abundant active sites and facilitating electron transfer, thereby contributing to the improved electrocatalytic performance of the hybrid...

Hydrogen generation from boron hydride is important for the development of hydrogen economy. Cobalt (Co) element has been widely used in the hydrolysis of boron hydride. Pyrolysis is a common method for materials synthesis in catalytic fields. Herein, Co-based nanocomposites derived from the pyrolysis of organic metal precursors and used for hydrolysis of boron hydride are summarized and discussed. The different precursors consisting of MOF, supported, metal, and metal phosphide precursors are summarized. The catalytic mechanism consisting of dissociation mechanism based on oxidative addition-reduction elimination, pre-activation mechanism, SN2 mechanism, four-membered ring mechanism, and acid-base mechanism is intensively discussed...

Heat-resistant explosives play a vital role in indispensable applications. For this, we have synthesized a novel, three-dimensional, solvent-free energetic metal-organic framework (EMOF) potassium 3,5-dinitro-6-oxo-1,6-dihydropyrazin-2-olate (KDNODP) straightforwardly. The synthesized EMOF was characterized through IR, NMR spectroscopy, elemental analysis, and differential scanning calorimetry studies. Furthermore, single-crystal X-ray diffraction provided a complete description of KDNODP. It exhibits a three-dimensional EMOF structure with remarkably balanced properties such as high density (2...

Hydrogen energy heralded for its environmentally friendly, renewable, efficient, and cost-effective attributes, stands poised as the primary alternative to fossil fuels in the future. Despite its great potential, the low volumetric density presents a formidable challenge in hydrogen storage. Addressing this challenge necessitates exploring effective storage techniques for a sustainable hydrogen economy. Solid-state hydrogen storage in nanomaterials (physically or chemically) holds promise for achieving large-scale hydrogen storage applications...

Encapsulating enzymes in metal-organic frameworks is a common practice to improve enzyme stability against harsh conditions. However, the synthesis of enzyme@MOFs has been primarily limited to small-scale laboratory settings, hampering their industrial applications. Spray drying is a scalable and cost-effective technology, which has been frequently used in industry for large-scale productions. Despite these advantages, its potential for encapsulating enzymes in MOFs remains largely unexplored, due to challenges such as nozzle clogging from MOF particle formation, utilization of toxic organic solvents, controlled release of encapsulated enzymes, and high temperatures that could compromise enzyme activity...

Photocatalytic nitrogen fixation is seen to be a potential technology for nitrogen reduction due to its eco-friendliness, low energy consumption, and environmental protection. In this study, photocatalysts with abundant oxygen vacancies (Zr-naphthalene dicarboxylic acid (Zr-NDC) and Zr-phthalic acid (Zr-BDC)) were designed using 1,4-naphthalene dicarboxylic acid (H2 NDC) and 1,4-phthalic acid (H2 BDC) as ligands. Since the structure of H2 NDC includes one extra benzene ring than H2 BDC, the charge density differential of the organic ligand is probably altered...

In this work, the dual-ligand lanthanide metal-organic framework (MOF)-based electrochemiluminescence (ECL) sensor was constructed for the detection of miRNA-128 in glioblastoma (GBM) diagnosis. The luminescent Eu-MOF (EuBBN) was synthesized with terephthalic acid (BDC) and 2-amino terephthalic acid (BDC-NH2 ) as dual-ligand. Due to the antenna effect, EuBBN with conjugated-π structure exhibited strong luminescent signal and high quantum efficiency, which can be employed as ECL nanoprobe. Furthermore, the novel plasmonic CuS@Au heterostructure array has been prepared...

Nanozyme-based colorimetric sensing has drawn immense attention due to the rapid development of nanozyme in recent years. However, the selectivity of nanozyme-based colorimetric sensing greatly limits its subsequent practical application. It is well known that sample pretreatment can not only improve selectivity by eliminating the sample matrix interference, but also improve sensitivity by enriching trace targets. Based on the easy facile surface modification properties of nanozyme, we rationally designed nanozyme combined with sample pretreatment for colorimetric biosensing, through separation and enrichment, thereby improving the selectivity and sensitivity of the nanozyme colorimetric biosensing...

Silver-metal organic framework (Ag@MOF) has exhibited outstanding antimicrobial activity in antimicrobial applications, and reducing the biotoxicity associated with silver has become a research priority. In this study, Ag@MOF was initially modified with sodium alginate (SA) to form SA-Ag@MOF. The results showed that SA could control the release of Ag+ , reducing the release by about 8% at 24 h, and the biotoxicity was significantly reduced. Finally, SA-Ag@MOF was applied as an antimicrobial agent in citric acid-modified PVA film to develop a novel composite antimicrobial film...

The development of peptide drugs has made tremendous progress in the past few decades because of the advancements in modification chemistry and analytical technologies. The novel-designed peptide drugs have been modified through various biochemical methods with improved diagnostic, therapeutic, and drug-delivery strategies. Researchers found it a helping hand to overcome the inherent limitations of peptides and bring continued advancements in their applications. Furthermore, the emergence of peptide-drug conjugates (PDCs)-utilizes target-oriented peptide moieties as a vehicle for cytotoxic payloads via conjugation with cleavable chemical agents, resulting in the key foundation of the new era of targeted peptide drugs...

Different Br-doped metal-organic frameworks (MOFs) derived (Brx @UiO-66) have been prepared by heat treatment using UiO-66 as the precursor. The experimental results showed that Br0.2 @UiO-66 exhibited the best photocatalytic oxidation and adsorption performances toward acetaldehyde. In the dynamic system, the acetaldehyde removal rate and adsorption capacity of Br0.2 @UiO-66 were 93.25 % and 230.59 mg/g, respectively. The improvement of the photocatalytic performance can be attributed to the presence of Br ions and CBr bonds, which facilitated the rapid separation of electrons and holes and the production of •O2 - ...