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 nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
In this work, fluid catalytic cracking of vacuum gas oil to produce gasoline over prepared faujasite type Y zeolite was investigated using experimental laboratory plant scale of fluidized bed reactor.
The catalytic activity of prepared faujasite type NaY, NaNH4Y and NaHY zeolites was investigated. The cracking process was carried out in the temperature range 440 to 500 oC, weight hourly space velocity (WHSV) range 10 to 25 h-1 ,and atmospheric pressure . The catalytic activities of the prepared faujasite type NaY , NaNH4Y and NaHY zeolites were determined in terms of vacuum gas oil (VGO) conversion, and gasoline yield . The conversion at 500oC and WHSV10 hr-1 by using faujasite type NaY, NaNH4Y and NaHY zeolite were 50.2%, 64.1% and 6
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
... Show MoreThis 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
... Show MoreIn the current work, Punica granatum L. peel, Artemisia herba-alba Asso., Matricaria chamomilla L., and Camellia sinensis extracts were used to prepare manganese dioxide (MnO2) nanoparticles utilizing a green method. Energy-dispersive X-ray (EDX) analysis, Fourier Transform Infrared Spectroscopy (FTIR) analysis, and Filed emission-scanning electron microscopy (FE-SEM) analysis were used to evaluate the produced MnO2 NPs. FE-SEM pictures demonstrated how agglomerated nanoparticles formed. According to FE-SEM calculations, the particle size ranged from 18.7-91.5 nm. FTIR spectra show that pure Mn-O is formed, while EDX results show that Mn and O are present. The ability to suppress biofilm growth in the produced MnO
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In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
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due to the presence of chemoresistance and the risk of tumor recurrence and metastasis. There is a pressing necessity to develop efficient treatments to improve response for treatment and increase prolong survival of breast cancer patients. Photodynamic therapy (PDT) has attracted interest for its features as a noninvasive and relatively selective cancer treatment. This method relies on light-activated photosensitizers that, upon absorbing light, generate reactive oxygen species (ROS) with powerful cell-killing outcomes. Nuclear factor kappa B (NF-κB), a transcription factor, plays a key role in cancer development by regulating cell proliferation, differentiation, and survival. Inhibiting NF-κB can sensitize tumor cells to chemotherapeuti
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Achieving the Book of Return to the End of the Book of Alimony from the Manuscript of the Forum of the Abhar of the Sheikh (Abraham Bin
Muhammad ibn Ibrahim al-Halabi (d. 956 AH), who was a member of the Hanafi sect, was a long man
Fiqh, interpretation, modernity, Arab sciences, and readings
Hanafi as well as that he was Abid Zahid and the reason for his claim to this book that asked him some
He asked him to take advantage of it
Al-Hanafiya said, mentioning the sources from which he was taken, and presented his opinion and evidence on the correct
He mentioned the issues of the Hanafi jurisprudence in his book according to the chapters of the jurisprudence
Reaction is done to what you have achieved previously in the h
A thin film of SnSe were deposited by thermal evaporation technique on 400 ±20 nm thick glass substrates of these films were annealed at different temperatures (100,150,200 ⁰C), The effect of annealing on the characteristics of the nano crystalline SnSe thin films was investigated using XRD, UV-VIS absorption spectroscopy, Atomic Force Microscope (AFM), and Hall effect measurements. The results of X-ray displayed that all the thin films have polycrystalline and orthorhombic structure in nature, while UV-VIS study showed that the SnSe has direct band gap of nano crystalline and it is changed from 60.12 to 94.70 nm with increasing annealing temperature. Hall effect measurements showed that all the films have a positive Hall coeffic
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Recently, microalgae have become a promising source in the production of biofuel. However, the cost of production is still the main obstacle to develop of this type of source. Although there are many extensive studies on the requirements provided for the cultivation of the microalgae, the study of the process, via the variables that affect the cultivation of microalgae, being still one of the important tasks to improve the production of biofuel. The present article is a serious attempt to investigate of use commercial fertilizer NPK (20:20:20+TE N: P: K) as considered a cheap nutrient medium in growth Chlorella vulgaris by comparison with traditional nutrient (Chu.10 medium). In addition, the current study addresses effect of di
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