The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

Abstract

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This study investigates the improvement of Iraqi atmospheric gas oil characteristics which contains 1.402 wt. % sulfur content and 16.88 wt. % aromatic content supplied from Al-Dura Refinery by using hydrodesulfurization (HDS) process using Ti-Ni-Mo/γ-Al2O3 prepared catalyst in order to achieve low sulfur and aromatic saturation gas oil. Hydrodearomatization (HDA) occurs simultaneously with hydrodesulfurization (HDS) process. The effect of titanium on the conventional catalyst Ni-Mo/γ-Al2O3 was investigated by physical adsorption and catalytic activity test. Ti-Ni-Mo/γ-Al2O3 catalyst was prepared under vacuum impregnation condition to ensure efficient precipitation of metals within the carrier γ-Al2O3. The loading percentage of met

In this study, nano TiO₂ was prepared with titanium isopropoxide (TTIP) as a resource to titanium oxide. The catalyst was synthesized using phosphotungstic acid (PTA) and, stearyl trimethyl ammonium bromide (STAB) was used as the structure-directing material. Characterization of the product was done by the X-ray diffraction (XRD), X-ray fluorescent spectroscopy (XRF), nitrogen adsorption/desorption measurements, Atomic Force Microscope (AFM) and Fourier transform infrared (FTIR) spectra, were used to characterize the calcined TiO₂ nanoparticles by STAB and PWA. The TiO₂ nanomaterials were prepared in three crystalline forms (amorphous, anatase, anatase-rutile). The results showed that the

In this study, a double frequency Q-switching Nd:YAG laser beam (1064 nm and λ= 532 nm, repetition rate 6 Hz and the pulse duration 10ns) have been used, to deposit TiO2 pure and nanocomposites thin films with noble metal (Ag) at various concentration ratios of (0, 10, 20, 30, 40 and 50 wt.%) on glass and p-Si wafer (111) substrates using Pulse Laser Deposition (PLD) technique. Many growth parameters have been considered to specify the optimum condition, namely substrate temperature (300˚C), oxygen pressure (2.8×10-4 mbar), laser energy (700) mJ and the number of laser shots was 400 pulses with thickness of about 170 nm. The surface morphology of the thin films has been studied by using atomic force microscopes (AFM). The Root Mean Sq

In this study, nano TiO2 was prepared with titanium isopropoxide (TTIP) as a resource to titanium oxide. The catalyst was synthesized using phosphotungstic acid (PTA) and, stearyl trimethyl ammonium bromide (STAB) was used as the structure-directing material. Characterization of the product was done by the X-ray diffraction (XRD), X-ray fluorescent spectroscopy (XRF), nitrogen adsorption/desorption measurements, Atomic Force Microscope (AFM) and Fourier transform infrared (FTIR) spectra, were used to characterize the calcined TiO2 nanoparticles by STAB and PWA. The TiO2 nanomaterials were prepared in three crystalline forms (amorphous, anatase, anatase-rutile). The results showed that the nanoparticles of anatase TiO2 have good cata

This study investigates the improvement of Iraqi atmospheric gas oil characteristics which contains 1.402 wt. % sulfur content and 16.88 wt. % aromatic content supplied from Al-Dura Refinery by using hydrodesulfurization (HDS) process using Ti-Ni-Mo/γ-Al₂O₃ prepared catalyst in order to achieve low sulfur and aromatic saturation gas oil. Hydrodearomatization (HDA) occurs simultaneously with hydrodesulfurization (HDS) process. The effect of titanium on the conventional catalyst Ni-Mo/γ-Al₂O₃ was investigated by physical adsorption and catalytic activity test.Ti-Ni-Mo/γ-Al₂O₃ catalyst was prepared under vacuum impregnation condition to ensure efficient pr