Theoretical study of fructose adsorption and conversion to trioses on metal-organic frameworks.

The conversion of chemically modified biomass into more valuable chemicals has recently gained significant attention from industry. In this study, we investigate the adsorption of fructose and its conversion into two trioses, glyceraldehyde (GLA) and dihydroxyacetone (DHA), on metal-organic frameworks using density functional theory calculations. The reaction mechanism proceeds through two main steps: first, the opening of the fructose ring; second, the retro-aldol fragmentation, which is favored over intramolecular hydrogen shifts.

Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium-sulfur batteries using density functional theory.

Lithium-sulfur batteries (LSBs) are promising energy storage devices because of their high theoretical capacity and energy density. However, the "shuttle" effect in lithium polysulfides (LiPSs) is an unresolved issue that can hinder their practical commercial application. Research on LSBs has focused on finding appropriate materials that suppress this effect by efficiently anchoring the LiPSs intermediates.

Density Functional Investigation of the Conversion of Furfural to Furfuryl Alcohol by Reaction with -Propanol over UiO-66 Metal-Organic Framework.

Carbonyl C═O bond reduction via catalytic transfer hydrogenation (CTH) is one of the essential processes for biomass conversion to valuable chemicals and fuels. Here, we investigate the CTH of furfural to furfuryl alcohol with -propanol on UiO-66 metal-organic frameworks using density functional theory calculations and linear scaling relations. Initially, the reaction over two defect sites presented on Zr-UiO-66, namely, dehydrated and hydrated sites, have been compared.

Phenol Tautomerization Catalyzed by Acid-Base Pairs in Lewis Acidic Beta Zeolites: A Computational Study.

We investigate the tautomerization of phenol catalyzed by acid-base active pair sites in Lewis acidic Beta zeolites by means of density functional calculations using the M06-L functional. An analysis of the catalytic mechanism shows that hafnium on the Beta zeolite causes the strongest absorption of phenol compared to zirconium, tin, and germanium. This can be rationalized by the highest delocalization of electron density between the Lewis site and the oxygen of phenol which can in turn be quantified by the perturbative E stabilization energy.

Paper-based Platform for Urinary Creatinine Detection.

A new paper platform was developed for the colorimetric detection of creatinine. The filter paper was coated with 3-propylsulfonic acid trimethoxysilane and used as the platform. Creatinine in a cationic form was extracted onto the paper via an ion-exchange mechanism and detected through the Jaffé reaction, resulting in a yellow-orange color complex.

Detection of urinary creatinine using gold nanoparticles after solid phase extraction.

Label-free gold nanoparticles (AuNPs) were utilized in the detection of creatinine in human urine after a sample preparation by extraction of creatinine on sulfonic acid functionalized silica gel. With the proposed sample preparation method, the interfering effects of the urine matrix on creatinine detection by AuNPs were eliminated. Parameters affecting creatinine extraction were investigated.

Electric field-controlled benzoic acid and sulphanilamide delivery from poly(vinyl alcohol) hydrogel.

The controlled release of benzoic acid (3.31 Å) and sulphanilamide (3.47 Å) from poly(vinyl alcohol), PVA, hydrogels fabricated by solution casting at various cross-linking ratios, were investigated.

Removal of heavy metal ions by iron oxide coated sewage sludge.

The municipal sewage sludge was modified with iron oxide employed in metal ions removal. The surface modification method was proposed and the effect of parameters in the preparation was studied. The iron oxide coated sludge had higher surface area, pore volume and iron content, compared to uncoated sludge.