Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally, Mulliken's charge transfer of the Ce1xNixO2 system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped CeO2 is a material with potential use in photocatalytic, photovoltaic, and solar panels.
Pure cadmium oxide films (CdO) and doped with zinc were prepared at different atomic ratios using a pulsed laser deposition technique using an ND-YAG laser from the targets of the pressed powder capsules. X-ray diffraction measurements showed a cubic-shaped of CdO structure. Another phase appeared, especially in high percentages of zinc, corresponding to the hexagonal structure of zinc. The degree of crystallinity, as well as the crystal size, increased with the increase of the zinc ratio for the used targets. The atomic force microscopy measurements showed that increasing the dopant percentage leads to an increase in the size of the nanoparticles, the particle size distribution was irregular and wide, in addition, to increase the surfac
... Show MoreThis article aims to introducenumerical study of two different incompressible Newtonian fluid flows. The first type of flow is through the straight channel, while the second flow is enclosed within a square cavity and the fluid is moved by the upper plate at a specific velocity. Numerically, a Taylor-Galerkin\ pressure-correction finite element method (TGPCFEM) is chosen to address the relevant governing equations. The Naiver-Stoke partial differential equations are usually used to describe the activity of fluids. These equations consist of the continuity equation (conservation of mass) and the time-dependent conservation of momentum, which are preserved in Cartesian coordinates. In this study, the effect of Reynolds number (
... Show MorePolyaniline (PANI) has been prepared by the oxidation method in order to fabricate it with various concentrations of copper nanoparticles (CuNPs) which produced using the reduction method. Various techniques have characterized pure PANI and PANI doped CuNPs composites, such as fourier transform infrared spectroscopy (FT-IR), X-ray diffraction spectroscopy (XRD), field emission scanning electron microscopy (FE-SEM) and energy dispersive X-ray spectroscopy (EDS), which were provided important information about the structure and morphology of the fabricated polymer nanocomposites. The properties of dielectric permittivity (έ), dielectric loss (ἔ) and electrical conductivity (σ_AC) properties were studied at room temperature versus a range
... Show MoreThe current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
Dielectric measurements were carried on pure and doping potassium sulfate with copper and iron ions samples at 1wt.% and 3wt.% for both of copper and iron. The dielectric constant (ε') decreases exponentially from 2.8 to 1.5 as frequency increase for both dopant which is attributed to the space charge and structural distortion. The dielectric loss (ε") for Cu dopant decrease gradually with frequency. The same behavior for 1%Fe dopant while its 3%Fe doping started from 0.27 then decrease exponential. Band gaps for all samples almost constant around 6 eV.
Obtaining the computational models for the functioning of the brain gives us a chance to understand the brain functionality thoroughly. This would help the development of better treatments for neurological illnesses and disorders. We created a cortical model using Python language using the Brian simulator. The Brian simulator is specialized in simulating the neuronal connections and synaptic interconnections. The dynamic connection model has multiple parameters in order to ensure an accurate simulation (Bowman, 2016). We concentrated on the connection weights and studied their effect on the interactivity and connectivity of the cortical neurons in the same cortical layer and across multiple layers. As synchronization helps us to mea
... Show MoreNiO nanoparticle synthesis by chemical method and characterized by XRD with crystal size 11.72
nm and grain size 13 nm from FESEM image also NiO micro used ,two NiO as an additive to evaluate the
possibility of producing photodegradable polymers, the practical application of solid-phase photocatalytic
degradation of polyvinyl chloride (PVC- NiO composite films) was investigated. PVC has a negative impact
on the environment since its polymer degrades slowly, yet it has a wide range of industrial applications and
the amount used shows no evidence of diminishing use. Thus, a synthesis of modified PVC- NiO micro and
nano has been studied with 0, 50, 100, 150, 200, 250, and 300 (hours) as irradiation time a