Sharif Digital Repository

This study investigates the synthesis of CuCo2O4, BiVO4, and CuCo2O4/BiVO4 nanocomposite by the solvothermal method. The Physico-chemical properties of the samples were verified through Fourier Transform Infrared (FTIR) spectroscopy, X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), Transmission Electron microscope (TEM), energy-dispersive X-ray spectroscopy (EDS), Brunauer-Emmett-Teller (BET). Evaluation of catalytic efficiency of the synthesized samples were done in promoting the 4-Nitrophenol reduction to 4-Aminophenol in the existence of high amount of sodium borohydride (NaBH4) as a reducing agent, and the progress of the catalytic reaction was monitored... 

Designing efficient and inexpensive catalysts toward the oxygen evolution reaction (OER) is vital for achieving sustainable and green hydrogen fuel production through water electrolysis. Herein, we have synthesized several bi- and trimetallic metal–organic frameworks (MOFs) composed of Co, Ni, and Mn metals and benzene-1,3,5-tricarboxylic acid linker. The MOFs were prepared via a simple hydrothermal method, and their electrocatalytic performances in alkaline OER were investigated. A battery of analytical techniques was employed to characterize the as-synthesized materials, including field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM),... 

The oxygen evolution reaction (OER) as the anodic half-reaction of water electrolysis has received growing attention due to its paramount role in the green and sustainable production of hydrogen fuel and metal-air batteries. Herein, we report the synthesis of five CoFe-layered double hydroxides (CoFe-LDHs) and their application toward the electrocatalytic OER in an alkaline medium. CoFe-LDHs were prepared via a novel hydrothermal route from the MIL-88A metal-organic framework (MOF). The Co-to-Fe ratios in the LDHs were systematically modified to tune the electrocatalytic activity in the OER. It was observed that the as-prepared Co0.39Fe0.61-LDH demonstrated a superior electrocatalytic... 

La-MOF-NH2@Fe3O4 (magnetic-MOF) was used as an efficient, ultrafast, and selective adsorbent for the separation of Congo Red (CR) with 92.02% removal after 2 min. The magnetic-MOF was identified by X-ray diffraction (XRD), thermogravimetric analysis (TGA), Brunauer-Emmett-Teller (BET) surface area, Zeta Potential analysis, analysis of the magnetic hysteresis, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDS). Kinetics, isotherms, the effect of pH, thermodynamic, and selectivity of CR adsorption were investigated. The results confirmed that the adsorption kinetics complied with the pseudo-second-order model. The... 

Novel Bi2S3/NiCo2O4 nanocomposites (BS/NCO) with various mass ratios were prepared using NiCo-MOF as precursor. The morphology, composition and structure of the as-prepared catalysts were studied by different techniques such as FE-SEM, EDX, XRD, FT-IR, VSM and BET. The as-synthesized composite with 20 % Bi2S3 (%20 BS/NCO) demonstrated the best performance in reduction reaction of 4-nitrophenol (4-NP). The enhanced catalytic activity of %20 BS/NCO composite compared to the Bi2S3 and NiCo2O4 can be assigned to the optimized synergistic effects between the two pristine materials. Thermodynamic parameters and the activation energy of the reaction in the presence of %20 BS/NCO composite were... 

The oxygen evolution reaction (OER) with its sluggish kinetics has imposed a significant barrier to the sustainable and green generation of hydrogen fuel (via electrolysis of water) and the development of metal-air batteries. In this study, we report an efficient and novel OER electrocatalyst based on NiSe2nanoparticles (NPs) and the naturally abundant halloysite clay mineral. The NiSe2/halloysite nanocomposite (NiSe2/H) was prepared by a simple one-step hydrothermal route. The electrocatalytic performance of the as-synthesized nanocomposite and its components (pristine NiSe2and halloysite) toward OER in 1.0 KOH solution was examined. The NiSe2/H nanocomposite exhibited a significantly... 

Developing high-performance and cheap electrocatalysts to boost the indolent kinetics of the oxygen evolution reaction (OER) is pivotal for the green and efficient production of molecular hydrogen and the advancement of metal-air batteries. Here, we report the synthesis, characterization, and OER catalytic activity of a series of novel nanocomposites comprising FeSe2 nanoparticles and the naturally abundant halloysite clay mineral. The FeSe2/halloysite nanocomposites (FeSe2/H) were prepared via a simple one-step hydrothermal route. The halloysite content of the nanocomposites was systematically varied to achieve the maximum electrocatalytic performance toward OER in 1.0 M KOH solution. It... 

In this study, a series of heteroatoms including nitrogen, oxygen, and sulfur were added to different positions of the model asphaltene structure to study the effect of the heteroatom presence in the self-aggregation of the model asphaltenes. Molecular Dynamics was used to calculate Solubility Parameters, Radial Distribution Function, and Relative Solubility Parameters. Additionally, Reactivity Parameters, Electrostatic Potential, Reduced Density Gradient, and Independent Gradient Model were calculated using the Density Functional Theory to further investigate the Molecular Dynamics results. This study indicated that heteroatoms' diversity and their positions in the model asphaltene... 

In this work Halloysite nanotubes were used to synthesis a series of modified acrylamide/Quince seeds-based hydrogels (Poly (AAm-co-QS)/Haln). The as-prepared Poly (AAm-co-QS)/Haln hydrogels displayed improved performance as adsorbent in elimination of methylene blue (MB) from aqueous solution. The structures of the prepared Poly (AAm-co-QS)/Haln hydrogels were identified by XRD, FT-IR, FE-SEM, BET, TGA and EDX. Effect of pH value on the swelling behavior and dye adsorption performance of as-prepared hydrogels was explored. The adsorption MB results suggested that the adsorption kinetics fitted the pseudo-second-order model. The adsorption experiments at various pH condition indicated that... 

In this study, a series of Zirconium-based MOF and chitosan composites (MOF-808/chitosan) were synthesized as efficient adsorbent for Cr(VI) ions elimination from aqueous solution. MOF-808/chitosan structure and morphology was characterized by FE-SEM, EDX, XRD, BET, zeta potential analysis, FT-IR, XPS techniques. The kinetic studies ascertained that Cr(VI) adsorption over MOF-808/chitosan followed pseudo-second-order kinetic model. The adsorption isotherms fitted the Langmuir isotherm model, implying on homogeneously adsorption of Cr(VI) on the surface of MOF-808/chitosan. According to the Langmuir model, the maximum capacity was obtained to be 320.0 mg/g at pH 5. Thermodynamic investigation... 

In this paper, the pyrrolic nitrogen functional group's presence is investigated in the selective adsorption of CO2. The grand canonical Monte Carlo (GCMC), molecular dynamics (MD), and density functional theory (DFT) were used for this study's goal. GCMC was used to calculate adsorption isotherms, selectivity, and isosteric heats. MD was used to calculate the radial distribution function (RDF) and diffusion. Reactivity parameters, electrostatic potential (ESP), reduced density gradient (RDG), and independent gradient model (IGM) were calculated using DFT. Adsorption isotherms, selectivity, and isosteric heats demonstrated that the NH group caused the selective adsorption of CO2 among CH4,... 

The heat transfer Magnetohydrodynamics flows have been potentially used to enhance the thermal characteristics of several systems such as heat exchangers, electromagnetic casting, adjusting blood flow, X-rays, magnetic drug treatment, cooling of nuclear reactors, and magnetic devices for cell separation. Our concern in this article is to numerically investigate the flow of an incompressible Magnetohydrodynamics micropolar fluid with heat transportation through a channel having porous walls. By employing the suitable dimensionless coordinates, the flow model equations are converted into a nonlinear system of dimensionless ordinary differential equations, which are then numerically treated for... 

The purpose of the paper is to develop a mathematical foundation for exploring the complex interaction of Coriolis and Lorentz forces with the electromagnetohydrodynamic (EMHD) flow of a power-law fluid inside a microchannel with wall slip condition. Both the Lorentz and Coriolis forces act orthogonally to each other. Mathematical modeling of the problem is based on a set of classical Maxwell and Navier–Stokes equations, which are subsequently solved numerically by employing an implicit finite difference methodology. The numerical solution thus obtained has been found to be in an excellent agreement correlation with the ones reported in the scientific literature, for some limiting cases. A... 

Nano-fluids have considerable importance in the field of thermal development that relates to several industrial systems. There are some key applications in recent construction systems flow, as well as microscale cooling gadgets and microstructure electric gadgets for thermal migration. The current investigation concludes the study of electrically conducting nano-fluid flow and heat transfer analysis in two-dimensional boundary layer flow over a curved extending surface in the coexisting of magnetic field, heat generation and thermal radiation. The small sized particles of copper (Cu) are taken as nanoparticles and water is assumed to be the base fluid. We used quasi-linearization and central...