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 effect 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 Ce1−xNixO2 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.
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The influence of Cr3+ doping on the ground state properties of SrTiO 3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO 3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO 3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO 3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the ban
... Show MoreThe kinetics of nickel removal from aqueous solutions using a bio-electrochemical reactor with a packed bed rotating cylinder cathode was investigated. The effects of applied voltage, initial nickel concentration, the rotation speed of the cathode, and pH on the reaction rate constant (k) were studied. The results showed that the cathodic deposition occurred under mass transfer control for all values of the applied voltage used in this research. Accordingly, the relationship between concentration and time can be represented by a first-order equation. The rate constant was found to be dependent on the applied voltage, initial nickel concentration, pH, and rotation speed. It was increased as the applied voltage increased and decreased as t
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In the present research, the electrical properties which included the ac-conductivity (σac), loss tangent of dielectric (tan δ) and real dielectric constant (ε’) are studied for nano polycarbonate in different pressures and frequencies as a function of temperature these properties were studied at selective temperature gradients which are (RT-50-100-150-250)°C. The results of the study showed that the values of dielectric constant and dissipation factor increase with increasing pressure and temperature and decreases by increasing frequency. And the results of electrical conductivity showed that it increases with increasing temperature, pressure and frequency.
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Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have str
... Show MoreIn this study, pure Co3O4 nano structure and doping with 4 %, and
6 % of Yttrium is successfully synthesized by hydrothermal method.
The XRD examination, optical, electrical and photo sensing
properties have been studied for pure and doped Co3O4 thin films.
The X-ray diffraction (XRD) analysis shows that all films are
polycrystalline in nature, having cubic structure.
The optical properties indication that the optical energy gap follows
allowed direct electronic transition calculated using Tauc equation
and it increases for doped Co3O4. The photo sensing properties of
thin films are studied as a function of time at different wavelengths to
find the sensitivity for these lights.
High photo sensitivity dope
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The Manganese doped zinc sulfide nanoparticles of the cubic zinc blende structure with the average crystallite size of about 3.56 nm were synthesized using a coprecipitation method using Thioglycolic Acid as an external capping agent for surface modification. The ZnS:Mn2+ nanoparticles of diameter 3.56 nm were manufactured through using inexpensive precursors in an efficient and eco-friendly way. X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM) and Fourier Transform Infrared (FTIR) spectroscopy are used to examine the structure, morphology and chemical composition of the nanoparticles. The antimicrobial activity of (ZnS:Mn2+) nanocrystals was investigated by measuring the diameter of inhibition zone using well diffusion mechanism
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