Sharif Digital Repository

The purpose of this project is the prediction of the activation barriers and enthalpy for elementary steps in the process of Fischer-Tropsch over the surfaces of Fe, Cu and Fe/Cu alloys catalyst by using of UBI-QEP method aiming at finding prediction of the activity and selectivity on the basis of energy criteria.
UBI-QEP methods is based on conservation of bond index of adsorbed molecules and follow the quadratic exponential potential for energy, calculate the enthalpy and activation barriers of reaction pathways in a heterogeneous catalytic process and select the most desirable path to take.
The elementary steps such as dissociation of CO, hydrogenation of carbidic carbon, C-C... 

The aim of this project is to investigate the mechanisms of absorption and reactions of H2, O2, HCO2H on the single crystal surfaces of transition metals alloys such as Ni-Cu and Ni-Fe and …as well as the ability to control the properties of the mentioned alloys with change in constitutions percentage. In order to achieve the objectives, Unity Bond Index-Quadratic Exponential Potential, UBI-QEP method have been employed. Using this method, the thermodynamic parameters (heat of adsorption and reaction enthalpy changes) and kinetic parameters (activation energy of the reaction) can be calculated, and using these results, intermediate, and as a result, the mechanism of heterogeneous catalytic... 

TiO2/SiO2/HPAsnanocompositeswas prepared by the sol-gel technique at room tempareture and used as the heterogeneous catalysts for the acylation of alcohols employing acetic anhydrid under solvent-free conditions at room tempareture. It was found that the catalytic activity of TiO2/SiO2/HPAs, in all cases of HPAs, was much higher than that of TiO2/SiO2. The most catalytic activity was obtained by TiO2/SiO2/H14NaP5W30O110 which completed the acylation reaction of benzyl alcohol at 1h. Examining the various concentrations of H14NaP5W30O110 in the composite, 9% w/w concentration of TiO2/SiO2/HPAs showed maximum catalytic activity, and by increasing the HPA concentration, activity remains... 

Reduced supplies of fossil fuels worldwide attention to the economic and energy-efficient processes for the production of fuel from renewable sources is diverted.Biomass has the potential shown because it has features such as frequency and is renewable. Because of the high solubility of hydrocarbons derived from biomass in large amounts of water and oxygen, the process is then performed on the aqueous phase is considered. Recent research for the production of alkanes by the deformation of the aqueous phase (Aqueous Phase Reforming) by Catalyst on hydrocarbons derived from biomass, such as glycerol, ethylene glycol, sorbitol, glucose, and etc. has been done. Here is our attempt to use the APR... 

Epoxidation of alkenes by Mn(III)meso-tetra(4-sulfonatophenyl)porphyrin chloride (MnTPPS4Cl) in the various homogeneous and heterogeneous catalytic systems was investigated. In the case of homogeneous catalysis, epoxidation of cyclooctene in CH2Cl2/MeOH mixture using urea hydrogen peroxide (UHP) as an oxidant and imidazole as a co-catalyst results in the formation of cycloocetene oxide in 87% yield. Using this catalytic system various alkenes successfully oxidized to their corresponding epoxide in high conversions and selectivity. Cyclic alkenes oxidized more easily than linear alkenes. In addition, epoxidation of alkenes was investigated in the heterogeneous catalytic systems. For this... 

Biodiesel can be a good alternative for fossil diesel since it isrenewable, biodegradable and non-toxic. Also, in comparison with fossil fuels, it emits less air pollutants and greenhouse gases.Findacost effective and environmentally friendly wayforcontinuousproductionofbiodieselcanaddressmany of our environmental concerns. In this study, we applied heterogeneous alkali-catalyzed transesterification as method and used waste frying oil as a low cost feedstock for biodiesel production. The project was performed in two phases. First, experiments were conducted in astirred reactor to finda suitable catalyst which was strontium carbonate calcinated for 3:24 hours in 975̊C.
RPB(rotating... 

In this thesis, heterogenous catalysts based on magnetic nanoparticles were synthesized. In these catalysts, magnetic nanoparticles were coated with defferent fuctional groups to produce a catalyst with magnetic properties which is easily separated from the reaction medium. The structure of synthesized catalyst was characterized using techniques such as transmission electron microscopy (TEM), scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FTIR), and CHNS elemental analysis. Easy preparation, low cost, biodegradability and high thermal stability are advantages of these catalysts. At the end, the catalytic properties of resulted catalysts were investigated in many... 

In this study, polyoxometalate (POM) intercalated in the layered double hydroxide (LDH) was synthesized by a selective ion-exchange method. For this purpose, the nanocluster [VW12O40]3- was immobilized on the Mg2+/A13+/Cl–LDH support. The heterogeneous catalyst was characterized by FT-IR, XRD, SEM and analysis of ICP. The LDH-POM was applied as a catalyst in efficient oxidation of sulfides to sulfoxides using UHP as oxidant and CH3OH/ CH¬2¬Cl¬2 ¬as a solvent at room temperature, as well as epoxidation of olefins using TBHP as an oxidants and C¬2H4Cl2 as a solvent in 84°C. This catalyst showed excellent catalytic activities for a substrate/catalyst ratio (200:1). For example, this catalytic... 

Recently, biopolymers such as alginate, cellulose, chitosan, gelatine, starch and wool have been used as supports for catalytic applications. Several interesting features of the biopolymers for example, bio-degradable, environmentally safe, high sorption capacity, physical and chemical versatility make them attractive to use as supports. This study, the four functionalized biopolymer-based composites were designed and synthesized as well as heterogeneous catalysts used in the synthesis of 1,2,3-triazoles, oxidation of alcohol, reduction of nitroarenes and carbon-carbon coupling reactions.A novel cellulose supported copper NHC complex has been prepared by the reaction of cellulose supported... 

In the contest of conversion of water to hydrogen and oxygen there is a need for catalysts which will effectively support the oxidation of water. In nature, photosystem II relies on manganese for the oxidation of water. The water oxidizing complex (WOC) contains a cluster of four manganese atoms. In the past few years, there has been a tremendous surge in research on the synthesis of various manganese compounds aimed at simulating WOC of PS II. In this project, several manganese oxides as heterogeneous catalysts in water oxidation have been synthesized and characterized by FT-IR, X-ray diffraction, TGA, XPS, SEM and BET. Some of these oxides are able to oxidize water in the presence of... 

In this project a novel molybdenum(VI) complex with tridentate Schiff base ligand which is soluble in water was synthesized and characterized. In the first step of complex synthesis, chloromethylation of salicylaldehyde was carried out and then, corresponding pyridine salt prepared in the second step. Ligand N-[(3-pyridinium chloride) salicylidene]-2-aminophenol was formed by reaction with aminophenol. In the presence of MoO2(acac)₂ the final product, cis-dioxo(N- (3-pyridinumchloride)salicylidene]-2-aminophenolato)ethanol olybdenum(VI) complex synthesized. The complex was characterized by CHN elemental analysis and spectroscopic methods UV, NMR and FT-IR.We used a high-yield (80-98%) and... 

In this project a new molybdenum (VI) complex with tetradentate Schiff base ligand which was soluble in water was synthesized and characterized. In the first step of ligand synthesis, the reaction was performed between salicylaldehyde and aniline, and then used concentrated sulfuric acid for sulfonation. In the next step 5- sulfosalicylaldehyde sodium salt was formed by removing of aniline with heating and using sodium carbonate. In the presence of ethylendiamine and bis (acetylacetonato) dioxomolybdenum(VI) the final product, cis-dioxo sodium (N,N-bis (5-sulfonatosalicyldene)1,2-diaminoethane) molybdenum (VI) complex was synthesized. The complex was characterized by (CHN) elemental... 

This study aims at synthesizing and investigating of heterogeneous catalysts for biodiesel production as an alternative to fossil fuel with a transesterification reaction of sunflower oil and methanol. Three main sections of this thesis concern the synthesis of clay base catalyst, characterization analysis, and investigation of the transesterification reaction under different conditions. Talc clay base catalyst impregnated with a 40 wt.% of K2CO3 as active and stable catalysts to study the transesterification reaction of sunflower oil and methanol for biodiesel production. Synthesized catalysts have been characterized by power X-ray diffraction (XRD), scanning electron microscopy (SEM),... 

The aim of this study is developing and investigating heterogeneous catalysts based on natural calcite for the transesterification of canola oil and methanol in order to produce biodiesel as a renewable and alternative fuel for fossil fuels. At first calcite was calcined at high temperature to decompose calcium carbonate to calcium oxide. Afterward, Mg-Zr/CaO catalysts were prepared with mass ratio of 2:1 Mg:Zr and different weight percent(2.5, 5,7.5 and 10 wt%) on calcite supported by impregnation method. In order to characterized synthesized catalysts used different analysis such as energy dispersive X-ray (EDX) spectroscopy, powder X-ray diffraction (XRD), scanning electron microscopy... 

Bread scraps with transition metals oxides spinels have been utilized to synthesize¬ magnetic nanocatalyst. The heterogeneous catalyst was characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET), thermogravimetric analysis (TGA) and transmission electron microscopy (TEM). The reaction was performed for tandem Knoevenagel-Micheal reaction in the presence of synthesized nanocatalyst as a heterogeneous, environmentally benign, cost-effective catalyst with high catalytic activity using EtOH as a green solvent. The magnetic nanocatalyst was applied to synthesize tetraketones and pyranopyrazoles... 

The aim of this project is to inventigate and synthesize CaO-based nanocatalysts with metal promoters of magnesium and lithium by wet impregnation and coprecipitation methods, which are used in the transesterification reaction of canola oil and methanol. Sections of thesis include review of before researches , synthesis of nanocatalysts, catalyst characterization tests,and investigation of reaction under optimal conditions. In wet impregnation method, nanocatalysts were made with 5% by weight of lithium-magnesium on the basis of CaO and with different weight percentages of these two elements. In the co-precipitation method , catalysts with a combined base of calcium oxide/magnesium oxide ... 

Three Keggin-type heteropolyacids were impregnated upon halloysite to produce heterogeneous acidic catalysts for synthesizing 5-hydroxymethylfurfural (5-HMF). Comparing the effectiveness of variously prepared catalysts in producing 5-HMF from fructose revealed the important role of halloysite in the final catalyst's acidic properties and performance in the reaction of halloysite-supported silicotungstic acid. Adjusting the reaction parameters for obtaining optimal results for the catalyst of choice was conducted via Response Surface Methodology and it was found that use of catalyst with 11 wt.% active ingredient at 125 °C in DMSO solvent yielded the target compound with 99.5% after 43 min....