Sharif Digital Repository

This work investigates adsorption and possible dissociation of a number of small molecules on small clusters and carbonic surface. Theoretical study of carbon monoxide adsorption on SixGe4_x(x=0–4) nano-clusters has been carried out using MPW1B95 density functional. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational frequency changes occur in the bridge structures while the most stable structures occur when CO adsorbs on one silicon atom in a flat surface. Adsorption energies of CO on one Si atom are by far more negative than the corresponding value for on Ge atom. Theoretical... 

In this work we intend toeconomically recovery of residual from terephthalic acid production unit in the Tondgooyan petrochemical company. Major component of this residual is catalysts, benzoic acid and amount of terephthalic acid product. Catalysts contains of cobalt, manganese and bromide which recycled by water extraction. Effective variable on extraction process is dilution ratio of water to residue, extraction temperature and time. Optimum condition of catalystsrecovery consist of dilution ratio of water to residue 6:1, extraction temperature and time is 45 C° and 40 minrespectively. Recovery yield of cobalt, manganese and bromide in this optimum condition is 91.21, 91.89 and 92.53... 

In the current work, jatropha oil was studied in the hetrogenious solid catalytic transesterfication reaction. For this perpous, KOH/CNT catalyst which was prepared by dry impregnation method was used. SEM, XRD and TGA were applied for the catalyst characterization. The results showed that for the KOH/CNT catalyst, by increasing the loading of KOH, the activity of the catalyst increased and the most active catalyst was prepared by 20% loading of KOH. The optimum conditions for transesterfication reaction in the percense of this catalyst were: 4.7% catalyst weigth and the 24.5 molar ratio of methanol to oil and also the reaction time of 2 houres which the rate of reaction at this time is... 

Volatile organic materials are amongst the most important air pollutants that presence of the moisture in polluted air during oxidation process are the most difficult to remove volatile contaminants using catalysts. In this study, nano-copper oxide catalyst on nano-alumina for complete oxidation of toluene in the presence of moisture at different temperatures and atmospheric pressure were examined. Alumina basic using co-precipitation and sol-gel methods have been synthesized, which is for the first time that alumina tri-second-butyl pre-manufacturer have been used for gamma-nano-alumina by sole gel method was used. Surface properties of synthesized nano-alumina have been studies by various... 

Liquide phase catalytic exchange (LPCE) between liquid water and hydrogen is an important reaction for separation of the hydrogen isotope from liquid water. One of the application of this reaction is heavy water production. This method is mainly used hydrophobic catalysts with Pt active metal. The use of hydrophobic catalyst is necessary, because liquid water in the LPCE reaction, resulted in block the catalyst pores and loss of catalyst activity. Design of experiment has been done by using of Design Expert 7.0.0 for determination of number of tests and optimization of Pt weight percent. Alumina and carbon (included graphene, single-walled and multi-walled carbon nanotube) supported 5% wt Pt... 

In the first chapter of the thesis the synthesis of indolylsulfanyl acetamide derivatives using thio-oxindoles has been reported. The properties of this reaction are, one-pot, without using catalysts, acetonitrile solvent and the raw material is available. This reaction has high yield and seperation products is done using column chromatography. Indole derivatives has various medicinal and biological properties and synthetic products in this project has indole ring, aldehyde and amide functional groups. In the second chapter of the thesis, a new magnetic nanocatalyst has been designed. The magnetic nanoparticles were coated with triazole ligand and then palladium (II) ion was loaded onto the... 

In this project Mordinate and Eu-1 zeolite were synthesized by hydrothermal method and then bifunctional catalysts including acid-base zeolite and Pt-Al2O3 metal base were mixed and made using a planetary mill. The modified catalysts were detected by various methods such as XRD, SEM, FTIR. The aim of this project is to synthesize and characterize the modified catalysts and to escalate their catalytic properties. Our focus is primarily on the synthesis of zeolite-based catalysts modified with unique features such as having active acid sites, high thermal stability and appropriate selectivity for the purpose of investigating the mechanism and kinetics of the C8 aromatic Compounds... 

Nowadays, two metallic catalyst are used in many organic reaction; so,different types of these catalytic systems have been synthesized up to now and been employed. One of these systems that recently has attracted many attention is magnetic two metallic nanocatalyst, that showing very good activity due to the synergistic effect between the two metal and fine particle size.On the other hand, poly cyclic heterocyclic compounds are one the main families of organic compounds having many application in biochemicals and pharmaceuticals. The main purpose of this project is to introduce a new method for the synthesize of these compounds such as tetrazoles and 1,4-dihydropyridines, using two- and... 

Synthesis gas is a gaseous mixture which mainly consists of carbon monoxide and hydrogen. Different methods are used to produce synthesis gas but the most important method is auto thermal reforming. This method is based upon catalytic reactions. Steam, oxygen and natural gas are the influents to the reactor and synthesis gas will be the effluent. Ni catalysts on alpha-alumina as the support media are usually used in this process. These catalysts are highly heat resistant and insure great qualifications for reactions. This thesis tries to find best solutions of synthesis gas production suitable for feeding to a methanol production unit. There are four main reactions. Three of which are highly... 

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... 

In this study a new Ni(II)-¬oxazoline complex was synthesized by reaction of Ni(CH3COO)2.4H2O and 2-(2׳-hydroxyphenyl)-2-oxazoline ligand in MeOH solvent. The resulting complex bis[2-(2׳-hydroxyphenyl)-2-oxazolinato]Ni(II), was characterized by different spectroscopic methods. X-ray diffraction showed that this complex is four coordinated with a square planner geometry. The complex was applied as an efficient homogeneous catalyst in C-C coupling Heck reaction of arylhalides with olefins such as methylacrylate. Investigation of the catalytic activity of the complex in Heck reaction between arylhalides and olefins showed high yield and selectivity. For example reaction between iodobenzene and... 

Iran’s big cities air pollution is one of the major challenges to authorities in view of public health. Tehran City has been facing more and more air quality problems over the last decade. The criteria pollutants in Tehran are PM2.5, PM10. Particulates and especially ultrafine particles have been identified as the most toxic component of the polluting mixture. Considering diesel engine operation concepts, these types of engines are one of the main source emission of ultrafine particles, with more than 58%, in Tehran. So controlling particulates emitted from these sources, is one of the first steps to improve air quality. Diesel Particulate Filters (DPFs) are well-known and effective way to... 

Green chemistry seeks to reduce or eliminate the use of hazardous substances in the chemical industry through the development of new products and processes .The replacement of harmful, widely used solvents and reagents is a key part of this approach. Supercritical fluid such as CO2 or water are good solvent for replaceement Exchange reactions involving the displacement of hydrogen bonded to carbon by deuterium are of interest in a broad variety of disciplines, such as the preparative chemistry of isotopically labeled materials, fundamental studies of carbonehydrogen bond activation processes, and studies of the nature of catalysts. The low cost of water and its environmental friendliness... 

Polysaccharide is important in terms of their environmental interest, scientists have been growing. According to the structural properties of this interesting class of natural polymers, in terms of having chemically active groups on the high density polymer housing provides the possibility That can perform chemical reactions with the new properties of these polymers to give. Starch polysaccharides in the project through a chemical reaction to the structure of a third type of bridge Amen to that using 1HNMR and 13CNMR predicted structure was approved. The modified polysaccharide has catalyst activity. This activity in knovenagel reaction for some aldhydes was used and results were... 

There are two parts in this thesis. The first one is about the synthesis of azulene based compounds, which are characterized by 13C and 1H NMR. These compounds were included in three imine ligands (1,2 and 3) and a NHC ligand (4). Azulene based materials shows a fluorescence emission. The stimuli-responsive emissive azulene derivatives are very rare. herein, we report the synthesis of stimuli responsive emissive 1- and 1,3-disubstitution azulene-based compounds that can switch on and off the emission upon protonation with trifluoroacetic acid (TFAH) and deprotonation with triethylamine respectively. The type of transitions were studied by computational calculations. The complexation of some... 

Modified zeolitic nanostructures were prepared by sol-gel, hydrothermal and coprecipitation methods. At first step, natural zeolite was used as a support for preparing the Ag/AgBr/TiO2 photocatalysts. Their photocatalytic properties were studied by degradation of pollutants and microorganism inactivation at the presence of different illumination source. These processes were mechanistically investigated and the results were explained. At second step, mordenite anocrystals, which synthesized by hydrothermal method, were used as an effective support to prepare the AgX/TiO2/MOR photocatalysts. Photocatalytic degradation of an azo dye performed over these nanocomposites and a mechanism suggested... 

In this investigation, silica-based iron-metal catalyst was synthesized by the Atomic layer deposited (ALD) method with iron-acetylate (Fe(acac)3) as a precursor in different loading dosages. The synthesized catalyst were characterized by nitrogen absorption and excretion (BET), by Field Emission Scanning Electron Microscope (FESEM), X-ray diffraction (XRD), and Temperature-Programmed Reduction (TPR), Fourier-transform infrared spectroscopy (FTIR), Atomic Emission Spectroscopy (ICP) etc.
The temperature range of 180 to 200 °C was determined for the self-limited chemisorption of Fe(acac)3 on the silica surface as the first and the most important step in a single atomic cycle. Also the... 

The petroleum industry is one of the technological applications which more platinum-group metals (PGM) employs. Therefore, the recovery of the PGMs from the waste catalysts of petroleum industry could be an important source to obtain these precious metals, with economic and environmental consequences.
In this work, the recovery of platinum and palladium from petroleum catalysts has been studied using waste RG-582 and LD-265 catalysts. Both catalyst were characterized through XRF, XRD and AAS. Aqua regia used as a leaching agent and The effect of dissolution temperature and time, liquid/ solid ratio (L/S), size of particles and elimination of coke was investigated. Under optimized... 

Nowadays, increased pollutants in the air threat the society health condition and Volatile Organic Compounds (VOCs) are the most hazardous ones among them. In the present study, catalytic oxidation as a prominent of the VOCs removal method from air, have attracted attentions due to high removal efficiency and suitable kinetic reaction. Because of its common industrial applications, toluene is intended to be eliminated through a low cost carbon supported catalyst which is synthesised in the laboratory. Construction method, carbonaceous support type, catalyst metal and its load, calcination temperature and time are among influencing design characteristics. A combination of Impregnation and... 

Ethylene is considered as one of the key materials in the petrochemical industry and has a particular importance. Polymerized ethylene produces polyethylene, which is widely used in plastics and pipe-manufacturing industries. Ethylene is mainly produced by the processes of catalytic cracking or thermal cracking of heavier hydrocarbon compounds. In these processes, acetylene is produced as a by-product, which deactivates the Ziegler-Nata catalysts in the polymerization unit of ethylene. Therefore, there should be some considerations to reduce acetylene to its minimum value -around zero. For this purpose, the fixed bed catalytic reactor is used to hydrogenate acetylene to ethylene. Various...