Sharif Digital Repository

In spite of the high level in the theory of steady rear stagnant caps (RSC) and its influence on steady rising, its practical application is mostly impossible because the coefficients for the adsorption and desorption rates are separately unknown. The determination of ka and kd separately is an actual task for the adsorption dynamics as whole. While steady RSC and steady rising retardation by surfactants are described in literature in details, only few papers are devoted to the modeling of the decelerated rising. Moreover, steady rising depends on the ratio ka/kd and its investigation is not helpful for the determination of kd. In contrast a possibility to determine kd (or ka independently)... 

Ternary mesoporous nanocomposites of RGO/Fe3O4-ZnO were prepared successfully via hydrothermal technique. Fe3O4-ZnO core/shell nanoparticles were decorated on the surface of reduced graphene oxide platelet to improve charge separation efficiency and magnetic properties. The phase, microstructure and specific surface area of the prepared samples were determined via X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy/selected area electron diffraction (TEM/SAED) and Brunauer–Emmett–Teller (BET) techniques. A vibrating sample magnetometer (VSM) was used for recording the magnetization hysteresis curves. The methylene blue (MB)... 

In this work, the antioxidant ability of fisetin was explored toward hydroxyl (•OH) radical in aqueous and lipid solution using density functional level of theory. Different reaction mechanisms have been studied: hydrogen atom transfer, single electron transfer followed by proton transfer, and radical adduct formation, and sequential proton loss electron transfer. Rate constants for all possible reaction sites have been calculated using conventional transition state theory in conjunction with the Collins-Kimball theory. Branching ratios for the different channels of reaction are reported for the first time. Results show that the reactivity of fisetin toward hydroxyl (•OH) radical takes place... 

AgxPt100−x (x = 0, 25, 50, 75 and 100) nanoparticles were grown on the surface of magnetic graphene oxide nanosheets (Fe3O4@GO) for the first time. The as-prepared nanocomposites were characterized using various techniques such as Fourier transform infrared spectroscopy, powder X-ray diffraction, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, transmission electron microscopy, Brunauer–Emmett–Teller surface area analysis, vibrating sample magnetometry and thermogravimetric analysis. The Fe3O4@GO-AgxPt100−x catalysts were applied in the reduction of 4-nitrophenol (4-NP) to 4-aminophenol using sodium borohydride (NaBH4). The synthesized nanocomposites... 

ZnO/CuO nanofibers, with different CuO concentrations, were fabricated by one-step electrospinning of the polymer precursor and annealing in air. Scanning electron microscopy (SEM) showed smooth and beadless morphology for the synthesized nanofibers, while X-ray diffraction (XRD) analysis revealed formation of hexagonal and monoclinic crystalline structure phases for ZnO and CuO nanofibers, respectively. X-ray photoelectron spectroscopy (XPS) analysis confirmed the presence of CuO on the surface of ZnO nanofibers. For further confirming the formation of chemical bonds, Fourier transform infrared (FT-IR) spectroscopy was employed. The effect of Cu contents in the overall electronic band... 

In this study, MoS2/reduced graphene oxide (rGO) was used as a cocatalyst to synthesize very highly efficient Cu2O/MoS2/rGO for cooperative catalytic applications. The resulting nanocomposite was characterized by various analytical techniques and applied for catalytic reduction of 4-nitrophenol (4-NP) to 4-aminophenol and photocatalytic degradation of Acid blue 92. Cu2O/MoS2/rGO composite presents superior performance to pure Cu2O particles in both catalytic and photocatalytic reactions. This excellent activity demonstrates synergistic effect of MoS2/rGO as a cocatalyst in the nanocomposite. The role of the active sites in the reduction of 4-NP and degradation of dye was discussed and... 

Kinetic modeling of CO hydrogenation over Fe-Co-Mn catalyst was investigated; a ternary catalyst was prepared using incipient wetness impregnation. The kinetic parameters were determined from experiments carried out in a fixed bed micro-reactor under the following process conditions: T = 523.15-533.15 K, P = 1-10 bar, H2/CO = 1/1-3/1 and space velocity = 4500 h-1. Seventeen rate expressions were derived from five different mechanisms according to Langmuir-Hinshelwood-Hougen-Watson (LHHW) and Eley-Rideal (ER) mechanisms and were tested against the experimental data. Non-linear regression method was used to estimate different kinetic parameters; according to the obtained experimental results... 

In this paper, CdS nanoparticles as a visible light active photocatalyst were coupled by NiFe2O4 and reduced graphene oxide (rGO) to form CdS–NiFe2O4/rGO nanocomposite by facile hydrothermal methods. The CdS–NiFe2O4/rGO nanocomposite shows enhanced photocatalytic activity for the degradation of methylene blue (MB) under visible light illumination. In addition to improved photocatalytic performance, this prepared nanocomposite shows increased photostability and is magnetically separable from the aqueous media. The degradation rate constant (kapp) of the optimized photocatalyst, i.e. CdS–NiFe2O4 (0.05)/rGO 25 wt% nanocomposite, was higher than the corresponding CdS and NiFe2O4 nanoparticles by... 

In this study, Fe3O4@Au/metal-organic frameworks (Fe3O4@Au/MOF) nanocomposite with flower-like core-shell structure was successfully synthesized via a hydrothermal route. The as-prepared catalyst was characterized using different techniques such as FT-IR, XRD, TEM, EDX, VSM, TGA, BET, and ICP. This nanocomposite exhibited an excellent catalytic performance in selective oxidation of cyclohexene to 2-cyclohexene-1-one by using molecular oxygen as green oxidant. The influence of reaction conditions including, pressure of molecular oxygen, temperature, time, solvent, and amount of catalyst on conversion and selectivity of products were evaluated. The activation energy (Ea) of the reaction was... 

We describe here a theoretical framework to model the bulk degradation of hydrogels, which are prepared by chemical cross-linking of pendant functional groups on long polymer chains. The random order of the cleavage of degradable bonds was described by stochastic Monte Carlo simulation. The events of bond cleavage were related to the macroscopic changes of hydrogel by the Bray-Merrill equation. Next, the time for the gel to disintegrate was predicted by considering the relation between the recursive nature in breaking the cross-link nodes and gel-to-sol transition. To start the simulation, initial network properties including the number of active functional groups on the polymer chain and... 

Tributhyl phosphate (TBP) decomposition in supercritical water oxidation (SCWO) was performed with and without catalyst, at different temperatures ranging from 370 to 480 °C, and different reaction times. Ag2O, CuO, Fe2O3, MgO, and ZnO synthesized by supercritical water were examined in TBP decomposition as the catalyst. TBP structure decomposed under the non-catalytic reaction; nevertheless, the results indicated that the use of catalysts improved the reaction efficiency, which calculated based on total organic carbon (TOC) removal, by far. However, TOC removal using Fe2O3 was 20% higher than the non-catalytic reaction. Having the ability in completion of the redox cycle, iron oxide... 

High performance Fe-Gd-P tri-doped TiO2 nanoparticles (1 at% for each dopant) were successfully synthesized by a modified sol–gel method. Various analytical and spectroscopic techniques were carried out to determine the physicochemical properties of the prepared samples, including XRD, EDX, FESEM, BET, FTIR, XPS, PL, EIS and UV–Vis diffuse reflectance spectroscopy. The photocatalytic activities of prepared samples were evaluated by photo degradation of methyl orange (MO) and 4-chlorophenol (4-CP) as model pollutants under visible light irradiation. Effects of each dopant on different properties of TiO2 nanoparticles were investigated. Results show that Gd and P doping enhances TiO2 surface... 

Abstract: Au nanoparticles supported on cerium oxide/graphitic carbon nitride (CeO2@g-C3N4) was synthesized and used as heterogeneous catalyst in redox reaction. The catalyst was characterized by different techniques such as FT-IR, XRD, FE-SEM, EDS, TEM, BET, TGA, and ICP. The as-prepared ternary nanocomposite was used as an effective catalyst for the reduction of toxic 4-nitrophenol to useful 4-aminophenol by NaBH4. The rate constant value of reduction reaction reached up to 0.106 s−1 by Au/CeO2@g-C3N4, which was 3.8, and 8.8 times higher than that of Au@CeO2 (0.028 s−1), and Au@g-C3N4 (0.012 s−1) nanocomposites, respectively. The superior catalytic performance of as-prepared catalyst in... 

The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron-proton transfer (SET-PT), and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment... 

12-tungstophosphoric acid, polyoxometalate with Keggin structure, and γ-Al2O3 were synthesized. Loading of 12-tungstophosphoric acid (HPW) on γ-Al2O3 was performed by the post-impregnation method. The catalysts were characterized by XRD, SEM, FTIR, BET, and DRS techniques. According to the pertinent observation, using the post-impregnation method promises the stability of polyoxometalate Keggin structure after loading on γ-Al2O3 support. The stability of 20 %HPW/Al2O3 was also confirmed by a leaching test. Textural characterization demonstrates that HPW on the γ-Al2O3 had a much larger surface area as compared with the pure HPW. The 20 %HPW/Al2O3 exhibited roughly high activity toward an... 

Branched hierarchical zinc oxide nanowires (BH-ZnO NWs) were fabricated successfully by a facile and rapid synthesis using two-step growth process. Initially, ZnO NWs have been prepared by anodizing zinc foil at room temperature and followed by annealing treatment. Then, the BH- ZnO NWs were grown on the ZnO NWs by a solution based method at very low temperature (31 oC). The BH- ZnO NWs with different aspect ratio were obtained by varying reaction time (0.5, 2, 5, 10 h). Photocatalytic activity of the samples was studied under both UV and visible light. The results indicated that the optimized BH-ZnO NWs (5 h) as a photocatalyst exhibited the highest photoactivity with about 3 times higher... 

Bioremediation of soil and groundwater sites contaminated by petroleum hydrocarbons is known as a technically viable, cost-effective, and environmentally sustainable technology. The purpose of this study is to investigate laboratory-scale bioremediation of petroleum-hydrocarbon contaminated soil through development of eight bioreactors, two bioreactors for each bioremediation mode. The modes were: (1) natural attenuation (NA); (2) biostimulation (BS) with oxygen and nutrients; (3) bioaugmentation (BA) with hydrocarbon degrading isolates; (4) a combination of biostimulation and bioaugmentation (BS-BA). Total petroleum hydrocarbons (TPH) mass balance over the bioreactors showed about 2% of... 

In this paper, three metal-organic frameworks (Materials of Institut Lavoisier: MILs-100 (Fe)) as porous nanomaterials were synthesized using FeCl3, Fe(NO3)3 and Fe2(SO4)3 and denoted as MIL-100-1, MIL-100-2 and MIL-100-3, respectively. The synthesized MILs-100 (Fe) were characterized by FTIR, SEM, TEM, XRD, UV–vis DRS and zeta potential. Basic Blue 41 (BB41) was used as a model dye to study the photocatalytic dye degradation ability of the synthesized metal organic frameworks. The results showed that the synthesized nanomaterials decolorized BB41. The decolorization kinetics followed first-order kinetic model. The rate constant was 0.0034, 0.0041, 0.0091 and 0.0289 (1/min) for 0.01, 0.02,... 

An experimental investigation was conducted on the oxidative desulfurization of model sulfur compounds such as dibenzothiophene and benzothiophene in toluene as a simulated light fuel oil with a mixture of hydrogen peroxide as the oxidant and various acids as the catalyst. The influences of various parameters including reaction temperature (T), acid to sulfur molar ratio (Acid/S), oxidant to sulfur molar ratio (O/S), type of acid, and the presence of sodium tungstate and commercial activated carbon as a co-catalyst on the fractional conversion of the model sulfur compounds were investigated. The experimental data obtained were used to determine the reaction rate constant of the model sulfur... 

A gas-phase heterogeneous kinetics is described over perovskite with formula La0.6Sr0.4Co0.8Fe0.2O3-δ (LSCF) for the oxidative coupling of methane under differential conversion conditions in a microcatalytic fixed-bed reactor. The ethane (C2H6) and carbon oxides (COX) formation and methane conversion rates were obtained as a function of methane and oxygen partial pressure under experimental conditions of: 0.20 < PC H4 < 0.82 atm, 0.04 < PO2 < 0.15 atm, and 1073 < T < 1173 K. The different kinetic models were examined and two Eley-Rideal mechanisms (a and b) were successfully performed to fit the experimental data into the theoretical relations from which two mechanisms having a first step of...