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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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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 nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

Publication Date
Thu Feb 02 2017
Journal Name
Faculty Of Medicine - Iraq
knowledge and attitude of pregnant women towards modes of delivery in an antenatal care clinic in Baghdad
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NA Nasir, H Amir, Faculty of medicine - Iraq, 2017 - Cited by 13

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Publication Date
Wed Sep 30 2015
Journal Name
Iraqi National Journal Of Chemistry
Evaluation of copper and zinc in Sera of Iraqi male patients with prostate cancer in Baghdad city
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Prostate cancer is an important and potentially fatal disease in humans. Both genetic and environmental risk factors are associated with increased risk of prostate cancer among Asian pop

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Publication Date
Tue Sep 03 2024
Journal Name
African Journal Of Biomedical Research
Assessment of Solubility, Moisture Content, Water Absorption and Thickness of Bioplastic synthesized from Iraqi Amber Rice Husks
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Publication Date
Sun Aug 06 2017
Journal Name
International Journal Of Science And Research
Prevalence Rate of Toxoplasmosis and its Effects on Some Liver Functions in Blood Samples of Volunteers' Students
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Recently, young people have shown a desire to keep cats as pets, despite being threatened with health problems including toxoplasmosis. Therefore, the current study was aimed to detect toxoplasmosis infections among of volunteers students as well as spreading health awareness among students and knowledge about the importance of this disease. Prevalence rate and effects of liver functions were tested by measured levels of Aspartate aminotransferase (AST) and Alanine aminotransferase (ALT) enzymes while the OnSiteToxo IgG/IgM combo rapid test was used in the diagnosis of the disease. The blood samples were collected from 76 volunteers (35 male and 41 female). The results showed that, the total percentage of infections was 27.6% and all infect

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Publication Date
Wed Dec 15 2021
Journal Name
Natural Volatiles And Essential Oils
Metal complexes of the schiff base of 1H-indole_3_carbaldehyde were produced and their catecholase activities were assessed
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Publication Date
Tue Mar 01 2022
Journal Name
Jordan Journal Of Biological Sciences
Characterization, Biofilm and Plasmid Curing Effect of Silver Nanoparticles Synthesis by Aqueous Extract of Myristica fragrans Seeds
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Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
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This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

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Publication Date
Thu Jan 02 2025
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Morphological and Molecular studies of Acanthobra marmid Heckel, 1843 (Piscies, Cypriniformes, Leuciscidae) from the Middle of Iraq
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Leuciscidae species are the abundant and widely distributed fish species in Iraq's inland waters. They are complex species, and morphology makes them difficult to identify. Molecular analysis achieved and confirmed the morphological characters. Twenty specimens of Acanthobrama marmid were collected from two localities at Tigris River, in the middle of Iraq; 15 specimens from the Al-Zubaydia sub-district and five specimens from Al-Tharthar Lake. We used the mitochondrial DNA cytochrome b (cytb) gene to sequence the DNA of A. marmid. The following analysis are compared the sequences with those of other fish genera and species found in the Gene Bank. The barcoding result (DNA sequencing) in fishes found in the same family (Leuciscidae) showed

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization of New Sulfamethoxazole Derivatives containing β-lactam Ring and Preliminary Evaluation of their Antimicrobial Activity
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Sulfamethoxazole (SMX) is the most significant antibiotic in the sulfonamide family. It was chosen as the representative of this category because of its widespread use. Starting with sulfamethoxazole, a new series of 2-Azetidinone (M1-M6) was synthesized, the structure of these new derivatives was confirmed using spectral methods, starting with the synthesis of Schiff’s bases by reflux of different aromatic benzaldehydes, separately, with Sulfamethoxazole in ethanol with few drops of acetic acid. The final compounds were obtained by ketene-imine synthesis of β-lactam using chloroacetyl chloride. The designed chemicals’ synthesis has been completed successfully. Physical parameters (melting points and Rf values), Fourier transfo

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Publication Date
Wed Jul 03 2013
Journal Name
Journal Of Earth Sciences And Geotechnical Engineering
Time Domain of Piles Force and Deflection History of Piled Raft System under Axial Repeated Impact Load
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In order to understand the effect of the number of piles (N), the history response of dynamic pile load in piled raft system and deflection time history of piled raft under repeated impact load applied on the center of piled raft resting on loose sand, laboratory model tests were conducted on small-scale models. The results of experimental work are found to be dynamic load increase with increase height of drop, the measured repeated dynamic load time history on the center of piled raft was close approximately to three a half sine wave shape with small duration in about (0.015 Sec). The maximum peak of impact loads occurs in pile and deflection time history occur after at the time of the peak repeated impact loads, dynamic pile load

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