This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

1, 3, 4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1, 3, 4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their correspondinghydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) a

An overall mathematical model for copper pipe corrosion in flowing water was derived based on mass transfer fundamentals where we introduced the effects of boundary layer velocity, bulk flow velocity and the surface oxide protective film on the corrosion rate. A set of experiments were conducted in a straight 10mm diameter copper pipe, flow of water include six velocities of maximum value 7.33m/sec at 200C and 350C. The good agreement between the calculated and experimental corrosion rate values were achieved , the agreement reached 92% .

Graphene oxide (GO) was prepared from graphite (GT) with Hammer method, the GO was reduced with hydrazine hydrate to produce a reduced graphene oxide (RGO). The RGO was reacted with thiocarbohydrazide (TCH) to functionalize the RGO with 4-amino-3-symbol-1h-1, 2, 4-triazol-5 (4H) –thion group and to obtain (RGOT). All the prepared nanomaterial and the product of the functionalization RGOT were characterized with Fourier transformer infrared (FT-IR) spectroscopy, X-ray diffraction (XRD) analysis. RGOT mixed with ultrasonic device at different pH values of phosphate buffer solution (PBS), the mixture used to modifying a screen printed carbon electrodes SPCE and with cyclic voltammetry the sensitivity of selectivity of the new modifying elect

Hydrogen sulfide removal catalyst was prepared chemically by precipitation of zinc bicarbonate at a controlled pH. The physical and chemical catalyst characterization properties were investigated. The catalyst was tested for its activity in adsorption of H₂S using a plant that generates the H₂S from naphtha hydrodesulphurization and a unit for the adsorption of H₂S. The results comparison between the prepared and commercial catalysts revealed that the chemical method can be used to prepare the catalyst with a very good activity.

It has observed that the hydrogen sulfide removal over zinc oxide catalyst follows first order reaction kinetics with activation energy of 19.26 kJ/mole and enthalpy and e

Metal oxide nanoparticles, including iron oxide, are highly considered as one of the most important species of nanomaterials in a varied range of applications due to their optical, magnetic, and electrical properties. Iron oxides are common compounds, extensive in nature, and easily synthesized in the laboratory. In this paper, iron oxide nanoparticles were prepared by co-precipitation of (Fe⁺²) and (Fe⁺³) ions, using iron (II and III) sulfate as precursor material and NH₄OH solution as solvent at 90°C. After the synthesis of iron oxide particles, it was characterized using X-ray diffraction (XRD), infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). These tests confirmed the obtaining o

    Ni2O3 nanomaterial, a phase of nickel oxide, is synthesized by a simple chemical process. The pure raw materials used in the present process were nickel chloride hexahydrate NiCl2.6H2O and potassium hydroxide KOH by utilizing temperature at 250 oC for 2 hour.  The structural, morphological and optical properties of the synthesized specimens of Ni2O3 were investigated employing diverse techniques such as XRD, AFM, SEM and UV-Vis, respectively. The XRD technique confirms the presence of Ni2O3 nanomaterial with crystal size of 57.083 nm which indexing to the (2θ) of 31.82; this results revealed the Ni2O3 was a phase of nickel oxide with Nano structure. The synthesized Ni2O3 will be useful in manufacturng electrodes materials f

In this work, of New Ligand [(E)-5-hydroxy-4-(3-(4-methoxy phenyl) acryl amido) naphthalene -1- sulfonic acid] (ANS) was prepared by reflexing reaction of 4-amino-5-hydroxy naphthalene sulfonic acid with para methoxy cinnamic acid, this produced and described chemical was employed as ligand to prepare tri and di-organotin complexes by condensation reaction with the salts of organotin chloride (phenyl, butyl, and methyl tin chloride). Specialized methods, including elemental analysis, (tin and proton) magnetic resonance, and infrared spectra, were used to identify the complexes. DPPH (2,2-diphenyl-1-picrylhydrazyl) and CUPRAC (Cupric Reducing Antioxidant Capacity) are both commonly used methods for measuring antioxidant capacity in v

In this study, nanoparticles were synthesized using the pulsed laser ablation technique, employing an Nd:YAG laser with a wavelength of 1064 nm. The ablation process was carried out at room temperature under varying laser energy of 950 mJ. The structural characteristics of the resulting nanoparticles were investigated using X-ray diffraction (XRD) and atomic force microscopy (AFM). The biological impact of the synthesized nanoparticles was assessed by administering two different doses (1 ml/kg and 4 ml/kg) to experimental animal models. The study evaluated changes in thyroid hormone levels, specifically thyroid-stimulating hormone (T_SH), triiodothyronine (T[Formula: see text] and thyroxine (T[Formula: see text]