Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

The objective of this research is to study the possibility of reducing the reflectivity of the front surface of a silicon cell (Si / Si) by using a theoretical design for a single-layer Antireflection Coatings with a thickness of one quarter of the design wavelength. Then, Mathematical programs in MATLAB (10) were designed to study the quantitative efficiency of the cell as a function of the change in the particle size of the coating within the range (400 - 700 nm) wavelength of the visible state of the vertical and oblique state at the (45°) angle. (Ge) was used as an anti-reflective material. It was found that the highest quantitative efficiency was (96.9004%) at design wavelength (λ0= 550 nm)

Electrochemical oxidation in the presence of sodium chloride used for removal of phenol and any other organic by products formed during the electrolysis by using MnO2/graphite electrode. The performance of the electrode was evaluated in terms fraction of phenol and the formed organic by products removed during the electrolysis process. The results showed that the electrochemical oxidation process was very effective in the removal of phenol and the other organics, where the removal percentage of phenol was 97.33%, and the final value of TOC was 6.985 ppm after 4 hours and by using a speed of rotation of the MnO2 electrode equal to 200 rpm.

This study describes preparation a new series of tetra-dentate N2O2 dinuclear complexes Cr(III), Co(II)and Cu(II) of the Schiff base 2-[5-(2-hydroxy-phenyl)-1,3,4-thiadiazol-2-ylimino]-methyl-naphthalen-1-ol], (LH2) derived from 1-hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. These ligands were characterized by FT-IR, UV-Vis, Mass spectra, elemental analysis, and 1H-NMR. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, thermal Analysis (TGA), and metal analysis by atomic absorption. The stoichiometry of metal to ligand, magnetic susceptibility, and electronic spectra measurements show an octahedral geom

     Surface plasmon resonance could  increase the efficiency of solar cells , when light  is trapped  by  the noble metallic nanoparticles arrangement at and into the silicon solar cell (SSC) surface. Pure noble metal (silver and gold) nanoparticles (NPs) have been synthesized as colloids  in de-ionized water (DW) by pulsed laser ablation (PLA) process at optimum laser fluence. Silicon solar cell with low efficiency was converted to plasmonic silicon solar cell by overcasting deposition method of silver nanoparticles on the front side of the SSC. The performance of plasmonic solar cell (PSC) was increased  due to  light trapping. Two mechanisms  were involved : inserting silver

We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C₂H₂ in comparison to C₂H₄.

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (