Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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 (–45.3 kcal/mol). Over a nitr

The present research investigates hydrodesulfurization (HDS) and hydrodearomatization (HAD) of raw kerosene with 0.364 wt. % sulfur and 16.498 wt. % aromatics supplied from Al-Dura Refinery. Hydrotreating reactions were carried out in one stage reactor over high metal  Ni W/γ-Al2O3 prepared catalyst at different temperatures 275-350oC, pressures 32-62 bar, LHSV 1-4 hr-1, and H2/HC ratios 200-500. The prepared catalyst was pre-sulfided remarkably at low temperature and high pressure to avoid risky of sintering associated with gaining the active sulfide phase at high temperatures.  Results showed an obvious differences between HDS and HAD rates due to difficulty of polyaromatics saturation compared with desulfurization. Sulfur and

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

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

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.

The δ-mixing ratios have been calculated for several γ-transitions in 90Mo using the 𝛔 𝐉 method. The results are compared with other references the agreement is found to be very good .this confirms the validity of the 𝛔 𝐉 method as a tool for analyzing the angular distribution of γ-ray. Key word: population parameter, γ-ray transition, 𝛔 𝐉 method, multiple mixing ratios.