Search results for "katalyysi"

Highly Syndiotactic or Isotactic Polyhydroxyalkanoates by Ligand-Controlled Yttrium-Catalyzed Stereoselective Ring-Opening Polymerization of Function…

2017

International audience; Reported herein is the first stereoselective controlled ROP of a specific family of racemic functional β-lactones, namely 4-alkoxymethylene-β-propiolactones (BPL(OR) s). This process is catalyzed by an yttrium complex stabilized by a nonchiral tetradentate amino alkoxy bisphenolate ligand _ONOO(R'2) ₍2-) , which features both a good activity and a high degree of control over the molar masses of the resulting functional poly(3-hydroxyalkanoate)s. A simple modification of the R' substituents in ortho and para position on the ligand platform allows for a complete reversal from virtually pure syndioselectivity (Ps up to 0.91 with R'=cumyl) to very high isoselectivity (Pi…

Catalytic activity of palladium-based nanostructures in the conversion of simple olefinic hydro- and chlorohydrocarbons from first principles

2011

Application of Potassium Ion Impregnated Titanium Dioxide as Nanocatalyst for Transesterification of Linseed Oil

2018

The current work comprises the investigation of biodiesel production from linseed oil using TiO2 and a potassium L-tartrate monobasic (C4H5KO6)-modified TiO2 nanocatalyst. Different amounts of C4H5KO6 were considered for TiO2 modification. The nanocatalyst TiO2–0.5C4H5KO6 (1:0.5 molar ratio) showed the best conversion rate for biodiesel production. The nanocatalyst was characterized by FTIR, XRD, TEM, BET, and XPS, and the Hammett indicator–benzenecarboxylic acid titration method was used for basicity measurement. The biodiesel was characterized by GC-MS and 1H and 13C NMR. Furthermore, the optimum reaction parameters for transesterification reaction were analyzed, and the yield was determi…

Degradation of Antibiotic Vancomycin by UV Photolysis and Pulsed Corona Discharge Combined with Extrinsic Oxidants

2023

Antibiotics are the most frequently detected pharmaceuticals in the environment creating conditions for the development of resistant genes in bacteria. Degradation and mineralization of glycopeptide antibiotic vancomycin (VMN) were examined by UV photolysis, pulsed corona discharge (PCD), and their combinations with extrinsic oxidants, hydrogen peroxide (HP), peroxydisulfate (PDS), and peroxymonosulfate (PMS). Both combinations were effective in VMN degradation and faster at pH 11 than in acidic or neutral media. Combined with the UV photolysis, HP showed a higher oxidation rate than other oxidants, whereas PMS and PDS proved to be more efficient in combinations with PCD. In contrast to low…

Mechanistic Origins of the pH Dependency in Au-Catalyzed Glycerol Electro-oxidation: Insight from First-Principles Calculations

2021

Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend not only on the electrocatalyst but also on the electrode potential, the pH, and the electrolyte. For broadly employed gold (Au) electrocatalysts, experiments have demonstrated high EOG activity under alkaline conditions with glyceric acid as a primary product, whereas under acidic and neutral conditions Au is almost inactive producing only small amounts of dihydroxyacetone. In the present computational work, we have performed an extensive mechanistic study to understand the pH and potential dependency of …

Unraveling the prominent role of the Rh/ZrO2-interface in the water-gas shift reaction via a first principles microkinetic study

2018

The industrially important water–gas-shift (WGS) reaction is a complex network of competing elementary reactions in which the catalyst is a multicomponent system consisting of distinct domains. Herein, we have combined density functional theory calculations with microkinetic modeling to explore the active phase, kinetics, and reaction mechanism of the WGS over the Rh–ZrO2 interface. We have explicitly considered the support and metal and their interface and find that the Rh–ZrO2 interface is far more active toward WGS than Rh(111) facets, which are susceptible to CO poisoning. CO2 forming on the zirconia support rapidly transforms into formate. These findings demonstrate the central role of…

Exploring CO2 hydrogenation to methanol at a CuZn–ZrO2 interface via DFT calculations

2023

Multi-component heterogeneous catalysts are among the top candidates for converting greenhouse gases into valuable compounds. Combinations of Cu, Zn, and ZrO2 (CZZ) have emerged as promisingly efficient catalysts for CO2 hydrogenation to methanol. To explore the catalytic mechanism, density functional theory (DFT) calculations and the energetic span model (ESM) were used to study CO2 conversion routes to methanol on CuZn–ZrO2 interfaces with a varying Zn content. Our results demonstrate that the presence of Zn sites at the interface improves CO2 binding. However, the adsorption and activation energies are insensitive to Zn concentration. The calculations also show that the hydrogenation of …

Catalytic effect of transition metals (copper, iron, and nickel) on the foaming and properties of sugar-based carbon foams

2019

Abstract Recently, bio-based carbon foams have gained much interest in many chemical industry fields because of their unique structure and properties. This study provides new information on the effects of catalytic metals (iron, nickel, and copper) on the foaming process. Specifically, the effects of these catalysts on the density, foam growth, and cell size and then further on the pore size distribution and specific surface areas after the physical activation are considered. Furthermore, some of the activated sugar foams were used in adsorption tests using methylene blue as adsorbent. Results showed that the highest effect on foam density was obtained using the iron catalyst in the foaming…

ReO as a Brønsted acidic modifier in glycerol hydrodeoxygenation : Computational insight into the balance between acid and metal catalysis

2023

A computational study for the competitive conversion of glycerol to 1,2-propanediol and 1,3-propanediol is presented, considering a two-step sequence of dehydration followed by hydrogenation. The elementary steps for dehydration, i.e., breaking of C–H followed by C–OH or vice versa, were studied computationally both on the Rh metal surface and the acid-modified ReOH–Rh surface in order to understand the role of the acid promoter. While the acid modifier can catalyze the C–OH cleavage, the activation energy for the C–H cleavage was found to be considerably smaller on both pure and acid-doped Rh(111) surfaces, and breaking the secondary C–H bond is kinetically favored over breaking the termin…

Superoxide-driven autocatalytic dark production of hydroxyl radicals in the presence of complexes of natural dissolved organic matter and iron

2020

We introduced superoxide as potassium superoxide (KO2) to artificial lake water containing dissolved organic matter (DOM) without or with introduced ferric iron complexes (DOM-Fe), and monitored the production rate of hydroxyl radicals as well as changes in the absorption and fluorescence properties of DOM. The introduction of KO2 decreased the absorption by DOM but increased the spectral slope coefficient of DOM more with complexed ferric Fe than without it. The introduction of KO2 increased the fluorescence of humic-like components in DOM without introduced ferric Fe but resulted in the loss of fluorescence in DOM with introduced ferric Fe. A single introduction of 13 μmol L−1 KO2 produce…