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,

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,

The 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.

Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2

The aim of this paper is to investigate the effects of Nd:YAG laser shock processing (LSP) on micro-hardness and surface roughness of 86400Cu-Zn alloy. X-ray fluorescence technique was used to analyze the chemical composition of this alloy. LSP treatment was performed with a Q-switched Nd: YAG laser with a wavelength of 1064 nm. The results show that laser shock processing can significantly increase. The micro-hardness and surface roughness of the LSP-treated sample. Vickers diamond indenter was used to measure the micro-hardness of all samples with different laser pulse energy and the different number of laser pulses. It is found that the metal hardness can be significantly increased to more than 80% by increasing the laser energy and t

In the present paper a low cost mechanical vibration shaker of rotating unbalanced type with uniaxial shaking table was designed and constructed in an attempt to provide opportunities for experimental testing and application of vibration in experimental modal analysis, stress relief of weldments, effect of vibration on heat transfer and seismic testing of civil engineering structures. Also, it provides unexpressive solution to enhance the knowledge and technical skills of students in mechanical vibration laboratory. The shaker consists of a five main parts shaker frame, shaker table, flexible support, drive motor, and eccentricity mechanism. The experimental results show that the amplitude of the shaker is increased with increasing the f

The focus of this work is on systematically understanding the effects of packing density of the sand grains on both the internal and bulk mechanical properties for strip footing interacting with granular soil. The studies are based on particle image velocimetry (PIV) method, coupled with a high resolution imaging camera. This provides valuable new insights on the evolution of slip planes at grain-scale under different fractions of the ultimate load. Furthermore, the PIV based results are compared with finite element method simulations in which the experimentally characterised parameters and constitutive behaviour are fed as an input, and a good level of agreements are obtained. The reported results would serve to the practicing engineers, r

Polymer electrolytes were prepared using the solution cast technology. Under some conditions, the electrolyte content of polymers was analyzed in constant percent of PVA/PVP (50:50), ethylene carbonate (EC), and propylene carbonate (PC) (1:1) with different proportions of potassium iodide (KI) (10, 20, 30, 40, 50 wt%) and iodine (I₂) = 10 wt% of salt. Fourier Transmission Infrared (FTIR) studies confirmed the complex formation of polymer blends. Electrical conductivity was calculated with an impedance analyzer in the frequency range 50 Hz–1MHz and in the temperature range 293–343 K. The highest electrical conductivity value of 5.3 × 10^-3 (S/cm) was observed for electrolytes with 50 wt% KI concentration at room

In this work, As60Cu40-xSex thin films were synthesized, and the pulsed laser deposition method was used to study the effected partial replacement of copper with selenium. The electrical characteristics and optical characteristics, as indicated by the absorbance and transmittance as a function of wavelength were calculated. Additionally, the energy gap was computed. The electrical conductivity of the DC in the various conduction zones was calculated by measuring the current and voltage as a function of temperature. Additionally, the mathematical equations are used to compute the energy constants, electron hopping distance, tail width, pre-exponential factor, and density of the energy states in variation zones (densities of the energ