Copper-Based Metal-Organic Framework as a Potential Therapeutic Gas Carrier: Optimization, Synthesis, Characterization, and Computational Studies.

The broad spectrum of health conditions and the global pandemic, leading to inadequate medical oxygen supply and management, has driven interest in developing porous nanocarriers for effective oxygenation strategies. We aim to develop an injectable oxygen carrier with regard to biocompatibility, safety, prehospital availability, and universal applicability. In this study, we have tried to identify important functional sites on metal-organic frameworks (MOFs) for gas binding with the help of Grand canonical Monte Carlo simulation.

Accelerating Charge Separation and CO Photoreduction in Aqueous Phase under Visible Light with Ru Nanoparticles Loaded on Ga-Doped NiTiO in a Batch Photoreactor.

Titanate perovskite (ATiO) semiconductors show prospects of being active photocatalysts in the conversion of CO to chemical fuels such as methanol (CHOH) in the aqueous phase. Some of the challenges in using ATiO are limited light-harvesting capability, rapid bulk charge recombination, and the low density of catalytic sites participating in CO reduction. To address these challenges, Ga-doped NiTiO (GNTO) photocatalysts in which Ga ions substitute for Ti ions in the crystal lattice to form electron trap states and oxygen vacancies have been synthesized in this work.

O-Vacancy Mediated Partially Inverted Ferrospinels for Enhanced Activity in the Sulfuric Acid Decomposition for Hydrogen Production.

Understanding the characterization of a tailored CoO spinel with Fe doping poses a challenge due to the surface state complexity in bifunctional catalysts with higher cation diversity. Doping with secondary metal results in a double spinel structure (a hybrid of normal and inverted spinels). This enhances the catalytic properties by generating more active oxygen vacancies.

Multiobjective Bayesian Optimization Framework for the Synthesis of Methanol from Syngas Using Interpretable Gaussian Process Models.

Methanol production has gained considerable interest on the laboratory and industrial scale as it is a renewable fuel and an excellent hydrogen energy storehouse. The formation of synthesis gas (CO/H) and the conversion of synthesis gas to methanol are the two basic catalytic processes used in methanol production. Machine learning (ML) approaches have recently emerged as powerful tools in reaction informatics.

SO decomposition over silica-modified β-SiC supported CuFeO catalyst: characterization, performance, and atomistic insights.

The sulfur-iodine (S-I) thermochemical water-splitting cycle is one of the potential ways to produce hydrogen on a large scale. CuFeO was dispersed over modified silica or treated β-SiC and untreated β-SiC using the wet impregnation method for SO decomposition, which is the most endothermic reaction of the S-I cycle. Various state-of-the-art techniques such as XRD, FT-IR, BET, XPS, TEM, HR-TEM, FESEM-EDS and elemental mapping were employed to characterize both the synthesized catalysts.

Techno-economic analysis of ethanol production from lignocellulosic biomass-a comparison of fermentation, thermo catalytic, and chemocatalytic technologies.

Bioethanol produced from 2nd generation biomass comprising of agricultural residues and forest wastes is a viable alternate fuel. Besides fermentation and biomass gasification to syngas and its further conversion to ethanol, a direct chemocatalytic conversion of lignocellulosic biomass into ethanol is being investigated as a viable route which avoids the emission of greenhouse gases. In this work, a detailed configuration of chemocatalytic route is simulated and optimized for minimizing the cost of ethanol production.

Catalytic Conversion of Glucose into Levulinic Acid Using 2-Phenyl-2-Imidazoline Based Ionic Liquid Catalyst.

Levulinic acid (LA) is an industrially important product that can be catalytically valorized into important value-added chemicals. In this study, hydrothermal conversion of glucose into levulinic acid was attempted using Brønsted acidic ionic liquid catalyst synthesized using 2-phenyl-2-imidazoline, and 2-phenyl-2-imidazoline-based ionic liquid catalyst used in this study was synthesized in the laboratory using different anions (NO, HPO, and Cl) and characterized using H NMR, TGA, and FT-IR spectroscopic techniques. The activity trend of the Brønsted acidic ionic liquid catalysts synthesized in the laboratory was found in the following order: [CSOHPhim][Cl] > [CSOHPhim][NO] > [CSOHPhim][HPO].

Effectiveness of reactive oxygen species generated from rGO/CdS QD heterostructure for photodegradation and disinfection of pollutants in waste water.

The present study investigates the role of reactive oxygen species (ROS) generated on surface of nanophotocatalyst in wastewater treatment discharged from exponentially growing industries. A facile synthetic route is presented to produce reduced graphene oxide/CdS quantum dot (rGO/CdS QD) heterostructure by monowave-assisted solvothermal method where room temperature ionic liquid 1-ethyl-3-methylimidazolium thiocyanate serves as a "green" precursor. The prepared photocatalyst was tested for: (1) photodegradation performance against various cationic dyes, anionic dyes, and antibiotics as model organic water pollutants; and (2) disinfection performance against gram-positive S.

NSAIDs as potential treatment option for preventing amyloid β toxicity in Alzheimer's disease: an investigation by docking, molecular dynamics, and DFT studies.

Aggregation of amyloid beta (Aβ) protein considered as one of contributors in development of Alzheimer's disease (AD). Several investigations have identified the importance of non-steroidal anti-inflammatory drugs (NSAIDs) as Aβ aggregation inhibitors. Here, we have examined the binding interactions of 24 NSAIDs belonging to eight different classes, with Aβ fibrils by exploiting docking and molecular dynamics studies.

An investigation on biosorption of nitrate from water by chitosan based organic-inorganic hybrid biocomposites.

In this study, three types of crosslinked organic-inorganic hybrid biocomposites, such as chitosan/bentonite, chitosan/titanium oxide, and chitosan/alumina (ChBT, ChTi, and ChAl respectively) were prepared and utilized for the removal of nitrate from water by batch biosorption experiments. Effects of crosslinker dose, initial nitrate concentration, contact time, initial pH of the nitrate solution, biosorbent dose, temperature, and the presence of competitive ions on adsorption capacities were investigated. Actual adsorption capacities of ChBT, ChTi, and ChAl at a crosslinker to chitosan solution ratio of 1:40 were 35.

Synergistic effect of chloro and sulphonic acid groups on the hydrolysis of microcrystalline cellulose under benign conditions.

The hydrolysis of cellulose catalysed by ionic liquid (IL) immobilized on chloromethyl vinyl benzene (CMVB) with different IL/CMVB ratio was carried out in water as a solvent. The influence of process variables like IL/CMVB ratio in catalyst, temperature and time were investigated in a batch reactor. It was found that 40% IL/CMVB catalyst afforded maximum%TRS and glucose yield 58.

Hydrolysis of microcrystalline cellulose using functionalized Bronsted acidic ionic liquids - A comparative study.

Cellulose conversion to platform chemicals is required to meet the demands of increasing population and modernization of the world. Hydrolysis of microcrystalline cellulose was studied with SO3H, COOH and OH functionalized imidazole based ionic liquid using 1-butyl-3-methylimidazolium chloride [BMIM]Cl as a solvent. The influence of temperature, time, acidity of ionic liquids and catalyst loading was studied on hydrolysis reaction.